(2S,4S)-4-(2-cyclopentylacetamido)-1-methyl-N-(pyridin-2-ylmethyl)pyrrolidine-2-carboxamide

• ChemBase编号: 396236
• 分子式: C19H28N4O2
• 平均质量: 344.45122
• 单一同位素质量: 344.22122616
• SMILES: N1([C@H](C(=O)NCc2ncccc2)C[C@@H](C1)NC(=O)CC1CCCC1)C
• Canonical SMILES: O=C(N[C@@H]1CN([C@@H](C1)C(=O)NCc1ccccn1)C)CC1CCCC1
• InChI: InChI=1S/C19H28N4O2/c1-23-13-16(22-18(24)10-14-6-2-3-7-14)11-17(23)19(25)21-12-15-8-4-5-9-20-15/h4-5,8-9,14,16-17H,2-3,6-7,10-13H2,1H3,(H,21,25)(H,22,24)/t16-,17-/m0/s1
• InChIKey: PSGLDBDOHAQIDV-IRXDYDNUSA-N

名称和登记号

名称

• IUPAC标准名: (2S,4S)-4-(2-cyclopentylacetamido)-1-methyl-N-(pyridin-2-ylmethyl)pyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4S)-4-(2-cyclopentylacetamido)-1-methyl-N-(pyridin-2-ylmethyl)pyrrolidine-2-carboxamide
• 别名: (2S,4S)-4-[(cyclopentylacetyl)amino]-1-methyl-N-(pyridin-2-ylmethyl)pyrrolidine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 13.551505
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.3961677
• LogD (pH = 7.4): 0.65343976
• Log P: 0.7127148
• 摩尔折射率: 95.6069 cm^3
• 极化性: 37.69757 Å^3
• 极化表面积: 74.33 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: 4
• 质子供体: 2
• Log P: 0.14
• LOG S: -1.84
• 极化表面积: 74.33 Å^2
• 可自由旋转的化学键: 6