(3S,4R)-1-[3-(methylcarbamoyl)pyridin-2-yl]-4-(pyridin-4-yl)pyrrolidine-3-carboxylic acid

• ChemBase编号: 390576
• 分子式: C17H18N4O3
• 平均质量: 326.34982
• 单一同位素质量: 326.13789046
• SMILES: N1(c2c(C(=O)NC)cccn2)C[C@H]([C@@H](C1)c1ccncc1)C(=O)O
• Canonical SMILES: CNC(=O)c1cccnc1N1C[C@H]([C@@H](C1)C(=O)O)c1ccncc1
• InChI: InChI=1S/C17H18N4O3/c1-18-16(22)12-3-2-6-20-15(12)21-9-13(14(10-21)17(23)24)11-4-7-19-8-5-11/h2-8,13-14H,9-10H2,1H3,(H,18,22)(H,23,24)/t13-,14+/m0/s1
• InChIKey: ZUMQLCPFSDWTLT-UONOGXRCSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4R)-1-[3-(methylcarbamoyl)pyridin-2-yl]-4-(pyridin-4-yl)pyrrolidine-3-carboxylic acid
• IUPAC传统名: (3S,4R)-1-[3-(methylcarbamoyl)pyridin-2-yl]-4-(pyridin-4-yl)pyrrolidine-3-carboxylic acid
• 别名: (3S*,4R*)-1-{3-[(methylamino)carbonyl]pyridin-2-yl}-4-pyridin-4-ylpyrrolidine-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.6794243
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -1.0139273
• LogD (pH = 7.4): -2.463937
• Log P: -0.9153957
• 摩尔折射率: 88.6549 cm^3
• 极化性: 32.974796 Å^3
• 极化表面积: 95.42 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: -0.23
• LOG S: -1.39
• 极化表面积: 95.42 Å^2
• 可自由旋转的化学键: 4