4-[(3R,4R)-3-{[(2-hydroxyethyl)(methyl)amino]methyl}-4-(hydroxymethyl)pyrrolidine-1-carbonyl]-6-methyl-1,2-dihydroquinolin-2-one

• ChemBase编号: 706112
• 分子式: C20H27N3O4
• 平均质量: 373.44608
• 单一同位素质量: 373.20015636
• SMILES: c1(C(=O)N2C[C@H]([C@H](C2)CO)CN(CCO)C)c2c([nH]c(=O)c1)ccc(c2)C
• Canonical SMILES: OCCN(C[C@@H]1CN(C[C@@H]1CO)C(=O)c1cc(=O)[nH]c2c1cc(C)cc2)C
• InChI: InChI=1S/C20H27N3O4/c1-13-3-4-18-16(7-13)17(8-19(26)21-18)20(27)23-10-14(15(11-23)12-25)9-22(2)5-6-24/h3-4,7-8,14-15,24-25H,5-6,9-12H2,1-2H3,(H,21,26)/t14-,15-/m1/s1
• InChIKey: YLMIDLHLXINBJV-HUUCEWRRSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(3R,4R)-3-{[(2-hydroxyethyl)(methyl)amino]methyl}-4-(hydroxymethyl)pyrrolidine-1-carbonyl]-6-methyl-1,2-dihydroquinolin-2-one
• IUPAC传统名: 4-[(3R,4R)-3-{[(2-hydroxyethyl)(methyl)amino]methyl}-4-(hydroxymethyl)pyrrolidine-1-carbonyl]-6-methyl-1H-quinolin-2-one
• 别名: 4-{[(3R*,4R*)-3-{[(2-hydroxyethyl)(methyl)amino]methyl}-4-(hydroxymethyl)pyrrolidin-1-yl]carbonyl}-6-methylquinolin-2(1H)-one

理论计算性质

JChem

• Acid pKa: 13.617667
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -3.593351
• LogD (pH = 7.4): -1.9986751
• Log P: -0.3937957
• 摩尔折射率: 106.0983 cm^3
• 极化性: 39.58717 Å^3
• 极化表面积: 93.11 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 3
• Log P: -0.61
• LOG S: -2.71
• 极化表面积: 96.87 Å^2
• 可自由旋转的化学键: 6