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

• ChemBase编号: 414684
• 分子式: C21H29N3O4
• 平均质量: 387.47266
• 单一同位素质量: 387.21580642
• SMILES: c1(c(=O)n(c2c(c1)cccc2)C)C(=O)N1C[C@H]([C@H](C1)CO)CN(CCOC)C
• Canonical SMILES: COCCN(C[C@@H]1CN(C[C@@H]1CO)C(=O)c1cc2ccccc2n(c1=O)C)C
• InChI: InChI=1S/C21H29N3O4/c1-22(8-9-28-3)11-16-12-24(13-17(16)14-25)21(27)18-10-15-6-4-5-7-19(15)23(2)20(18)26/h4-7,10,16-17,25H,8-9,11-14H2,1-3H3/t16-,17-/m1/s1
• InChIKey: GYIICVQLQSJBRJ-IAGOWNOFSA-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-methyl-1,2-dihydroquinolin-2-one
• IUPAC传统名: 3-[(3R,4R)-3-(hydroxymethyl)-4-{[(2-methoxyethyl)(methyl)amino]methyl}pyrrolidine-1-carbonyl]-1-methylquinolin-2-one
• 别名: 3-[((3R*,4R*)-3-(hydroxymethyl)-4-{[(2-methoxyethyl)(methyl)amino]methyl}pyrrolidin-1-yl)carbonyl]-1-methylquinolin-2(1H)-one

理论计算性质

JChem

• Acid pKa: 15.417324
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -3.472095
• LogD (pH = 7.4): -1.8505719
• Log P: -0.30386862
• 摩尔折射率: 108.9993 cm^3
• 极化性: 41.576782 Å^3
• 极化表面积: 73.32 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: 1
• Log P: -1.21
• LOG S: -2.3
• 极化表面积: 75.01 Å^2
• 可自由旋转的化学键: 7