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

• ChemBase编号: 346585
• 分子式: C18H19N3O3
• 平均质量: 325.36176
• 单一同位素质量: 325.14264148
• SMILES: [C@@H]1([C@@H](CN(C1)C(=O)CCc1ncccc1)c1cnccc1)C(=O)O
• Canonical SMILES: O=C(N1C[C@H]([C@@H](C1)C(=O)O)c1cccnc1)CCc1ccccn1
• InChI: InChI=1S/C18H19N3O3/c22-17(7-6-14-5-1-2-9-20-14)21-11-15(16(12-21)18(23)24)13-4-3-8-19-10-13/h1-5,8-10,15-16H,6-7,11-12H2,(H,23,24)/t15-,16+/m0/s1
• InChIKey: ZAFSKEPZCOEIRV-JKSUJKDBSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4R)-1-[3-(pyridin-2-yl)propanoyl]-4-(pyridin-3-yl)pyrrolidine-3-carboxylic acid
• IUPAC传统名: (3S,4R)-1-[3-(pyridin-2-yl)propanoyl]-4-(pyridin-3-yl)pyrrolidine-3-carboxylic acid
• 别名: (3S*,4R*)-4-pyridin-3-yl-1-(3-pyridin-2-ylpropanoyl)pyrrolidine-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.6662087
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.1683949
• LogD (pH = 7.4): -2.710048
• Log P: -0.9168216
• 摩尔折射率: 87.0381 cm^3
• 极化性: 33.86363 Å^3
• 极化表面积: 83.39 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.46
• LOG S: -0.67
• 极化表面积: 83.39 Å^2
• 可自由旋转的化学键: 5