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

• ChemBase编号: 345810
• 分子式: C20H22N4O3
• 平均质量: 366.41368
• 单一同位素质量: 366.16919058
• SMILES: N1(c2c(C(=O)N3CCCC3)cccn2)C[C@H]([C@@H](C1)c1cnccc1)C(=O)O
• Canonical SMILES: OC(=O)[C@@H]1CN(C[C@H]1c1cccnc1)c1ncccc1C(=O)N1CCCC1
• InChI: InChI=1S/C20H22N4O3/c25-19(23-9-1-2-10-23)15-6-4-8-22-18(15)24-12-16(17(13-24)20(26)27)14-5-3-7-21-11-14/h3-8,11,16-17H,1-2,9-10,12-13H2,(H,26,27)/t16-,17+/m0/s1
• InChIKey: IZZZRAPOSFOPIO-DLBZAZTESA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.616558
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.43368846
• LogD (pH = 7.4): -1.8887613
• Log P: -0.29703355
• 摩尔折射率: 101.0926 cm^3
• 极化性: 37.75789 Å^3
• 极化表面积: 86.63 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: 1
• Log P: -0.52
• LOG S: -1.44
• 极化表面积: 86.63 Å^2
• 可自由旋转的化学键: 4