(2S,4S)-4-amino-1-{3-[(4-methylpyridin-2-yl)carbamoyl]propanoyl}-N-(propan-2-yl)pyrrolidine-2-carboxamide

• ChemBase编号: 769443
• 分子式: C18H27N5O3
• 平均质量: 361.43868
• 单一同位素质量: 361.21138975
• SMILES: N1([C@H](C(=O)NC(C)C)C[C@@H](C1)N)C(=O)CCC(=O)Nc1nccc(c1)C
• Canonical SMILES: N[C@@H]1CN([C@@H](C1)C(=O)NC(C)C)C(=O)CCC(=O)Nc1nccc(c1)C
• InChI: InChI=1S/C18H27N5O3/c1-11(2)21-18(26)14-9-13(19)10-23(14)17(25)5-4-16(24)22-15-8-12(3)6-7-20-15/h6-8,11,13-14H,4-5,9-10,19H2,1-3H3,(H,21,26)(H,20,22,24)/t13-,14-/m0/s1
• InChIKey: DYUYIGWMIBFAII-KBPBESRZSA-N

名称和登记号

名称

• IUPAC标准名: (2S,4S)-4-amino-1-{3-[(4-methylpyridin-2-yl)carbamoyl]propanoyl}-N-(propan-2-yl)pyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4S)-4-amino-N-isopropyl-1-{3-[(4-methylpyridin-2-yl)carbamoyl]propanoyl}pyrrolidine-2-carboxamide
• 别名: (4S)-4-amino-N-isopropyl-1-{4-[(4-methylpyridin-2-yl)amino]-4-oxobutanoyl}-L-prolinamide

理论计算性质

JChem

• Acid pKa: 12.095234
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -3.4241917
• LogD (pH = 7.4): -2.1413429
• Log P: -0.40229097
• 摩尔折射率: 98.8603 cm^3
• 极化性: 37.74166 Å^3
• 极化表面积: 117.42 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 3
• Log P: -0.2
• LOG S: -2.98
• 极化表面积: 117.42 Å^2
• 可自由旋转的化学键: 6