(2S,4R)-N-methyl-4-[3-(pyridin-3-yl)propanamido]-1-(pyridin-3-ylmethyl)pyrrolidine-2-carboxamide

• ChemBase编号: 409397
• 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)NC)C[C@H](C1)NC(=O)CCc1cnccc1)Cc1cnccc1
• Canonical SMILES: CNC(=O)[C@@H]1C[C@H](CN1Cc1cccnc1)NC(=O)CCc1cccnc1
• InChI: InChI=1S/C20H25N5O2/c1-21-20(27)18-10-17(14-25(18)13-16-5-3-9-23-12-16)24-19(26)7-6-15-4-2-8-22-11-15/h2-5,8-9,11-12,17-18H,6-7,10,13-14H2,1H3,(H,21,27)(H,24,26)/t17-,18+/m1/s1
• InChIKey: PSDJZVMTBBXZKY-MSOLQXFVSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.891652
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.109436
• LogD (pH = 7.4): -0.1986624
• Log P: -0.16505608
• 摩尔折射率: 102.1188 cm^3
• 极化性: 39.75368 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