(2S)-1-[(2S)-3,3-dimethyl-2-[(2S)-2-(methylamino)propanamido]butanoyl]-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]pyrrolidine-2-carboxamide

• ChemBase编号: 2356
• 分子式: C25H38N4O3
• 平均质量: 442.59422
• 单一同位素质量: 442.2943911
• SMILES: c12[C@H](NC(=O)[C@H]3N(C(=O)[C@@H](NC(=O)[C@@H](NC)C)C(C)(C)C)CCC3)CCCc1cccc2
• Canonical SMILES: CN[C@H](C(=O)N[C@@H](C(C)(C)C)C(=O)N1CCC[C@H]1C(=O)N[C@@H]1CCCc2c1cccc2)C
• InChI: InChI=1S/C25H38N4O3/c1-16(26-5)22(30)28-21(25(2,3)4)24(32)29-15-9-14-20(29)23(31)27-19-13-8-11-17-10-6-7-12-18(17)19/h6-7,10,12,16,19-21,26H,8-9,11,13-15H2,1-5H3,(H,27,31)(H,28,30)/t16-,19+,20-,21+/m0/s1
• InChIKey: JUJIMRZGUBTJRV-NASSWSRMSA-N

名称和登记号

名称

• IUPAC标准名: (2S)-1-[(2S)-3,3-dimethyl-2-[(2S)-2-(methylamino)propanamido]butanoyl]-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]pyrrolidine-2-carboxamide
• IUPAC传统名: (2S)-1-[(2S)-3,3-dimethyl-2-[(2S)-2-(methylamino)propanamido]butanoyl]-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]pyrrolidine-2-carboxamide
• 别名: 1-[3,3-Dimethyl-2-(2-Methylamino-Propionylamino)-Butyryl]-Pyrrolidine-2-Carboxylic Acid(1,2,3,4-Tetrahydro-Naphthalen-1-Yl)-Amide

登记号

• PubChem SID: 160965807; 46505788
• PubChem CID: 4369343

理论计算性质

JChem

• LogD (pH = 5.5): -0.4172061
• LogD (pH = 7.4): 1.2236776
• Log P: 2.4489923
• 摩尔折射率: 124.4628 cm^3
• 极化性: 48.933605 Å^3
• 极化表面积: 90.54 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true
• Acid pKa: 12.537361
• 质子受体: 4
• 质子供体: 3

ALOGPS 2.1

• Log P: 2.26
• LOG S: -4.09
• 溶解度: 3.62e-02 g/l

详细说明

DrugBank - DB02628

Drug information: experimental