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

• ChemBase编号: 619004
• 分子式: C21H29N3O4
• 平均质量: 387.47266
• 单一同位素质量: 387.21580642
• SMILES: c1(C(=O)N2C[C@H]([C@H](C2)CO)CN(CCOC)C)c(=O)c2c([nH]c1)c(ccc2)C
• Canonical SMILES: COCCN(C[C@@H]1CN(C[C@@H]1CO)C(=O)c1c[nH]c2c(c1=O)cccc2C)C
• InChI: InChI=1S/C21H29N3O4/c1-14-5-4-6-17-19(14)22-9-18(20(17)26)21(27)24-11-15(16(12-24)13-25)10-23(2)7-8-28-3/h4-6,9,15-16,25H,7-8,10-13H2,1-3H3,(H,22,26)/t15-,16-/m1/s1
• InChIKey: AZEPWXRUGCTQRQ-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]-8-methyl-1,4-dihydroquinolin-4-one
• IUPAC传统名: 3-[(3R,4R)-3-(hydroxymethyl)-4-{[(2-methoxyethyl)(methyl)amino]methyl}pyrrolidine-1-carbonyl]-8-methyl-1H-quinolin-4-one
• 别名: 3-[((3R*,4R*)-3-(hydroxymethyl)-4-{[(2-methoxyethyl)(methyl)amino]methyl}pyrrolidin-1-yl)carbonyl]-8-methylquinolin-4(1H)-one

理论计算性质

JChem

• Acid pKa: 7.8194566
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -1.9618127
• LogD (pH = 7.4): -0.27190828
• Log P: 0.0071721557
• 摩尔折射率: 110.6641 cm^3
• 极化性: 41.42295 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: 0.2
• LOG S: -3.51
• 极化表面积: 85.87 Å^2
• 可自由旋转的化学键: 7