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

• ChemBase编号: 4175
• 分子式: C31H42N4O4
• 平均质量: 534.68958
• 单一同位素质量: 534.32060584
• SMILES: CN[C@@H](C)C(=O)N[C@H](C(=O)N1C[C@H](C[C@H]1C(=O)N[C@@H]1CCCc2ccccc12)Oc1ccccc1)C(C)(C)C
• Canonical SMILES: CN[C@H](C(=O)N[C@@H](C(C)(C)C)C(=O)N1C[C@H](C[C@H]1C(=O)N[C@@H]1CCCc2c1cccc2)Oc1ccccc1)C
• InChI: InChI=1S/C31H42N4O4/c1-20(32-5)28(36)34-27(31(2,3)4)30(38)35-19-23(39-22-14-7-6-8-15-22)18-26(35)29(37)33-25-17-11-13-21-12-9-10-16-24(21)25/h6-10,12,14-16,20,23,25-27,32H,11,13,17-19H2,1-5H3,(H,33,37)(H,34,36)/t20-,23-,25+,26-,27+/m0/s1
• InChIKey: QKPXPZYQPBWDHS-MCJAPYMPSA-N

名称和登记号

名称

• IUPAC标准名: (2S,4S)-1-[(2S)-3,3-dimethyl-2-[(2S)-2-(methylamino)propanamido]butanoyl]-4-phenoxy-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]pyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4S)-1-[(2S)-3,3-dimethyl-2-[(2S)-2-(methylamino)propanamido]butanoyl]-4-phenoxy-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]pyrrolidine-2-carboxamide
• 别名: N-METHYLALANYL-3-METHYLVALYL-4-PHENOXY-N-(1,2,3,4-TETRAHYDRONAPHTHALEN-1-YL)PROLINAMIDE

登记号

• PubChem SID: 160967607; 46504945
• PubChem CID: 5388929

理论计算性质

JChem

• Acid pKa: 12.392099
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 0.76925033
• LogD (pH = 7.4): 2.410133
• Log P: 3.6354463
• 摩尔折射率: 150.0406 cm^3
• 极化性: 59.20429 Å^3
• 极化表面积: 99.77 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: false

ALOGPS 2.1

• Log P: 3.22
• LOG S: -4.86
• 溶解度: 7.41e-03 g/l

详细说明

DrugBank - DB04612

Drug information: experimental