(3R)-oxolan-3-yl N-[(2R,3R)-4-[(2S,4S)-4-[(2S)-2-[(S)-amino(hydroxy)methoxy]-2,3-dihydro-1H-inden-1-yl]-2-benzyl-3-oxopyrrolidin-2-yl]-3-hydroxy-1-phenylbutan-2-yl]carbamate

• ChemBase编号: 1594
• 分子式: C36H43N3O7
• 平均质量: 629.74252
• 单一同位素质量: 629.31010073
• SMILES: N[C@@H](O)O[C@H]1Cc2ccccc2C1[C@H]1CN[C@](C[C@@H](O)[C@@H](Cc2ccccc2)NC(=O)O[C@@H]2CCOC2)(Cc2ccccc2)C1=O
• Canonical SMILES: O=C(N[C@@H]([C@@H](C[C@@]1(NC[C@@H](C1=O)C1[C@@H](O[C@H](O)N)Cc2c1cccc2)Cc1ccccc1)O)Cc1ccccc1)O[C@H]1COCC1
• InChI: InChI=1S/C36H43N3O7/c37-34(42)46-31-18-25-13-7-8-14-27(25)32(31)28-21-38-36(33(28)41,19-24-11-5-2-6-12-24)20-30(40)29(17-23-9-3-1-4-10-23)39-35(43)45-26-15-16-44-22-26/h1-14,26,28-32,34,38,40,42H,15-22,37H2,(H,39,43)/t26-,28-,29-,30-,31+,32?,34+,36+/m1/s1
• InChIKey: BYWKHOXUUACYRY-CHRNOOLASA-N

名称和登记号

名称

• IUPAC标准名: (3R)-oxolan-3-yl N-[(2R,3R)-4-[(2S,4S)-4-[(2S)-2-[(S)-amino(hydroxy)methoxy]-2,3-dihydro-1H-inden-1-yl]-2-benzyl-3-oxopyrrolidin-2-yl]-3-hydroxy-1-phenylbutan-2-yl]carbamate
• IUPAC传统名: (3R)-oxolan-3-yl N-[(2R,3R)-4-[(2S,4S)-4-[(2S)-2-[(S)-amino(hydroxy)methoxy]-2,3-dihydro-1H-inden-1-yl]-2-benzyl-3-oxopyrrolidin-2-yl]-3-hydroxy-1-phenylbutan-2-yl]carbamate
• 别名: (3s)-Tetrahydrofuran-3-Yl (1r,2s)-3-[4-((1r)-2-{[(S)-Amino(Hydroxy)Methyl]Oxy}-2,3-Dihydro-1h-Inden-1-Yl)-2-Benzyl-3-Oxopyrrolidin-2-Yl]-1-Benzyl-2-Hydroxypropylcarbamate

登记号

• PubChem SID: 160965051; 46508270
• PubChem CID: 46936230

理论计算性质

JChem

• Acid pKa: 11.402554
• 质子受体: 8
• 质子供体: 5
• LogD (pH = 5.5): 0.18001698
• LogD (pH = 7.4): 3.3270972
• Log P: 3.9172196
• 摩尔折射率: 171.9228 cm^3
• 极化性: 68.055534 Å^3
• 极化表面积: 152.37 Å^2
• 可自由旋转的化学键: 13
• 里宾斯基五规则: false

ALOGPS 2.1

• Log P: 1.63
• LOG S: -4.92
• 溶解度: 7.53e-03 g/l

详细说明

DrugBank - DB01824

Drug information: experimental