(2S,4R)-4-(dimethylamino)-1-[(6-methoxy-2-oxo-1,2-dihydroquinolin-3-yl)methyl]pyrrolidine-2-carboxylic acid

• ChemBase编号: 734175
• 分子式: C18H23N3O4
• 平均质量: 345.39292
• 单一同位素质量: 345.16885623
• SMILES: c1(c(=O)[nH]c2c(c1)cc(cc2)OC)CN1[C@@H](C[C@H](C1)N(C)C)C(=O)O
• Canonical SMILES: COc1ccc2c(c1)cc(c(=O)[nH]2)CN1C[C@@H](C[C@H]1C(=O)O)N(C)C
• InChI: InChI=1S/C18H23N3O4/c1-20(2)13-8-16(18(23)24)21(10-13)9-12-6-11-7-14(25-3)4-5-15(11)19-17(12)22/h4-7,13,16H,8-10H2,1-3H3,(H,19,22)(H,23,24)/t13-,16+/m1/s1
• InChIKey: FYJHTXJJABDBGK-CJNGLKHVSA-N

名称和登记号

名称

• IUPAC标准名: (2S,4R)-4-(dimethylamino)-1-[(6-methoxy-2-oxo-1,2-dihydroquinolin-3-yl)methyl]pyrrolidine-2-carboxylic acid
• IUPAC传统名: (2S,4R)-4-(dimethylamino)-1-[(6-methoxy-2-oxo-1H-quinolin-3-yl)methyl]pyrrolidine-2-carboxylic acid
• 别名: (4R)-4-(dimethylamino)-1-[(6-methoxy-2-oxo-1,2-dihydroquinolin-3-yl)methyl]-L-proline

理论计算性质

JChem

• Acid pKa: 1.1626164
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -2.1112406
• LogD (pH = 7.4): -1.8178126
• Log P: -1.8184649
• 摩尔折射率: 96.0166 cm^3
• 极化性: 36.255096 Å^3
• 极化表面积: 82.11 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: 1.33
• LOG S: -4.92
• 极化表面积: 85.87 Å^2
• 可自由旋转的化学键: 5