3-[(3R,4R)-3-(hydroxymethyl)-4-{[(2-methoxyethyl)(methyl)amino]methyl}pyrrolidine-1-carbonyl]-1,2,5,6,7,8-hexahydroquinolin-2-one

• ChemBase编号: 711469
• 分子式: C20H31N3O4
• 平均质量: 377.47784
• 单一同位素质量: 377.23145649
• SMILES: c1(C(=O)N2C[C@H]([C@H](C2)CO)CN(CCOC)C)c(=O)[nH]c2c(c1)CCCC2
• Canonical SMILES: COCCN(C[C@@H]1CN(C[C@@H]1CO)C(=O)c1cc2CCCCc2[nH]c1=O)C
• InChI: InChI=1S/C20H31N3O4/c1-22(7-8-27-2)10-15-11-23(12-16(15)13-24)20(26)17-9-14-5-3-4-6-18(14)21-19(17)25/h9,15-16,24H,3-8,10-13H2,1-2H3,(H,21,25)/t15-,16-/m1/s1
• InChIKey: IDEWODRBPCWXLJ-HZPDHXFCSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(3R,4R)-3-(hydroxymethyl)-4-{[(2-methoxyethyl)(methyl)amino]methyl}pyrrolidine-1-carbonyl]-1,2,5,6,7,8-hexahydroquinolin-2-one
• IUPAC传统名: 3-[(3R,4R)-3-(hydroxymethyl)-4-{[(2-methoxyethyl)(methyl)amino]methyl}pyrrolidine-1-carbonyl]-5,6,7,8-tetrahydro-1H-quinolin-2-one
• 别名: 3-[((3R*,4R*)-3-(hydroxymethyl)-4-{[(2-methoxyethyl)(methyl)amino]methyl}pyrrolidin-1-yl)carbonyl]-5,6,7,8-tetrahydroquinolin-2(1H)-one

理论计算性质

JChem

• Acid pKa: 10.96754
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -3.9675448
• LogD (pH = 7.4): -2.3460407
• Log P: -0.799416
• 摩尔折射率: 106.0734 cm^3
• 极化性: 40.174908 Å^3
• 极化表面积: 82.11 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: -1.72
• LOG S: -1.79
• 极化表面积: 85.87 Å^2
• 可自由旋转的化学键: 7