(3S,4S)-1-[(7-methoxy-2-oxo-1,2-dihydroquinolin-3-yl)methyl]-4-(pyridin-2-yl)pyrrolidine-3-carboxylic acid

• ChemBase编号: 608505
• 分子式: C21H21N3O4
• 平均质量: 379.40914
• 单一同位素质量: 379.15320617
• SMILES: c1(c(=O)[nH]c2c(c1)ccc(c2)OC)CN1C[C@H]([C@@H](C1)c1ncccc1)C(=O)O
• Canonical SMILES: COc1ccc2c(c1)[nH]c(=O)c(c2)CN1C[C@H]([C@@H](C1)C(=O)O)c1ccccn1
• InChI: InChI=1S/C21H21N3O4/c1-28-15-6-5-13-8-14(20(25)23-19(13)9-15)10-24-11-16(17(12-24)21(26)27)18-4-2-3-7-22-18/h2-9,16-17H,10-12H2,1H3,(H,23,25)(H,26,27)/t16-,17-/m1/s1
• InChIKey: KLMAIZLMUCQSHL-IAGOWNOFSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4S)-1-[(7-methoxy-2-oxo-1,2-dihydroquinolin-3-yl)methyl]-4-(pyridin-2-yl)pyrrolidine-3-carboxylic acid
• IUPAC传统名: (3S,4S)-1-[(7-methoxy-2-oxo-1H-quinolin-3-yl)methyl]-4-(pyridin-2-yl)pyrrolidine-3-carboxylic acid
• 别名: (3S*,4S*)-1-[(7-methoxy-2-oxo-1,2-dihydroquinolin-3-yl)methyl]-4-pyridin-2-ylpyrrolidine-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.1174903
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -1.1956068
• LogD (pH = 7.4): -1.2000064
• Log P: -1.1946894
• 摩尔折射率: 105.1627 cm^3
• 极化性: 39.734272 Å^3
• 极化表面积: 91.76 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: 6
• 质子供体: 2
• Log P: 1.82
• LOG S: -2.22
• 极化表面积: 95.52 Å^2
• 可自由旋转的化学键: 5