(2S,4S)-N-ethyl-4-[2-(pyridin-3-yl)acetamido]-1-(pyridin-3-ylmethyl)pyrrolidine-2-carboxamide

• ChemBase编号: 831134
• 分子式: C20H25N5O2
• 平均质量: 367.4448
• 单一同位素质量: 367.20082507
• SMILES: N1([C@H](C(=O)NCC)C[C@@H](C1)NC(=O)Cc1cnccc1)Cc1cnccc1
• Canonical SMILES: CCNC(=O)[C@@H]1C[C@@H](CN1Cc1cccnc1)NC(=O)Cc1cccnc1
• InChI: InChI=1S/C20H25N5O2/c1-2-23-20(27)18-10-17(14-25(18)13-16-6-4-8-22-12-16)24-19(26)9-15-5-3-7-21-11-15/h3-8,11-12,17-18H,2,9-10,13-14H2,1H3,(H,23,27)(H,24,26)/t17-,18-/m0/s1
• InChIKey: NNVRSMBIZMYNBT-ROUUACIJSA-N

名称和登记号

名称

• IUPAC标准名: (2S,4S)-N-ethyl-4-[2-(pyridin-3-yl)acetamido]-1-(pyridin-3-ylmethyl)pyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4S)-N-ethyl-4-[2-(pyridin-3-yl)acetamido]-1-(pyridin-3-ylmethyl)pyrrolidine-2-carboxamide
• 别名: (4S)-N-ethyl-4-[(pyridin-3-ylacetyl)amino]-1-(pyridin-3-ylmethyl)-L-prolinamide

理论计算性质

JChem

• Acid pKa: 14.7859535
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.2034823
• LogD (pH = 7.4): -0.28834596
• Log P: -0.2528168
• 摩尔折射率: 102.2664 cm^3
• 极化性: 39.752563 Å^3
• 极化表面积: 87.22 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: -1.53
• LOG S: -0.58
• 极化表面积: 87.22 Å^2
• 可自由旋转的化学键: 7