(2S,4R)-N-ethyl-1-[(3-methoxyphenyl)methyl]-4-(3-methyloxetane-3-amido)pyrrolidine-2-carboxamide

• ChemBase编号: 746606
• 分子式: C20H29N3O4
• 平均质量: 375.46196
• 单一同位素质量: 375.21580642
• SMILES: N1([C@H](C(=O)NCC)C[C@@H](NC(=O)C2(COC2)C)C1)Cc1cc(OC)ccc1
• Canonical SMILES: CCNC(=O)[C@@H]1C[C@H](CN1Cc1cccc(c1)OC)NC(=O)C1(C)COC1
• InChI: InChI=1S/C20H29N3O4/c1-4-21-18(24)17-9-15(22-19(25)20(2)12-27-13-20)11-23(17)10-14-6-5-7-16(8-14)26-3/h5-8,15,17H,4,9-13H2,1-3H3,(H,21,24)(H,22,25)/t15-,17+/m1/s1
• InChIKey: SGQQBONTUSWYJS-WBVHZDCISA-N

名称和登记号

名称

• IUPAC标准名: (2S,4R)-N-ethyl-1-[(3-methoxyphenyl)methyl]-4-(3-methyloxetane-3-amido)pyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4R)-N-ethyl-1-[(3-methoxyphenyl)methyl]-4-(3-methyloxetane-3-amido)pyrrolidine-2-carboxamide
• 别名: (4R)-N-ethyl-1-(3-methoxybenzyl)-4-{[(3-methyloxetan-3-yl)carbonyl]amino}-L-prolinamide

理论计算性质

JChem

• Acid pKa: 15.04989
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.43189827
• LogD (pH = 7.4): 0.540905
• Log P: 0.59021467
• 摩尔折射率: 102.0632 cm^3
• 极化性: 39.979576 Å^3
• 极化表面积: 79.9 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: -0.29
• LOG S: -3.0
• 极化表面积: 79.9 Å^2
• 可自由旋转的化学键: 7