(3S,4R)-4-(pyridin-3-yl)-1-(1,2,5-trimethyl-1H-pyrrole-3-carbonyl)pyrrolidine-3-carboxylic acid

• ChemBase编号: 737170
• 分子式: C18H21N3O3
• 平均质量: 327.37764
• 单一同位素质量: 327.15829155
• SMILES: c1(C(=O)N2C[C@H]([C@@H](C2)c2cnccc2)C(=O)O)c(n(c(c1)C)C)C
• Canonical SMILES: OC(=O)[C@@H]1CN(C[C@H]1c1cccnc1)C(=O)c1cc(n(c1C)C)C
• InChI: InChI=1S/C18H21N3O3/c1-11-7-14(12(2)20(11)3)17(22)21-9-15(16(10-21)18(23)24)13-5-4-6-19-8-13/h4-8,15-16H,9-10H2,1-3H3,(H,23,24)/t15-,16+/m0/s1
• InChIKey: DAEPSOBTOOHDOX-JKSUJKDBSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4R)-4-(pyridin-3-yl)-1-(1,2,5-trimethyl-1H-pyrrole-3-carbonyl)pyrrolidine-3-carboxylic acid
• IUPAC传统名: (3S,4R)-4-(pyridin-3-yl)-1-(1,2,5-trimethylpyrrole-3-carbonyl)pyrrolidine-3-carboxylic acid
• 别名: (3S*,4R*)-4-pyridin-3-yl-1-[(1,2,5-trimethyl-1H-pyrrol-3-yl)carbonyl]pyrrolidine-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 4.0573797
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.30125293
• LogD (pH = 7.4): -1.9502963
• Log P: 0.02102243
• 摩尔折射率: 90.9213 cm^3
• 极化性: 33.872917 Å^3
• 极化表面积: 75.43 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.35
• LOG S: -1.9
• 极化表面积: 75.43 Å^2
• 可自由旋转的化学键: 3