4-[(3R,4R)-3-[(dimethylamino)methyl]-4-(hydroxymethyl)pyrrolidine-1-carbonyl]-6-methyl-1,2-dihydroquinolin-2-one

• ChemBase编号: 859805
• 分子式: C19H25N3O3
• 平均质量: 343.4201
• 单一同位素质量: 343.18959168
• SMILES: c1(C(=O)N2C[C@H]([C@H](C2)CO)CN(C)C)c2c([nH]c(=O)c1)ccc(c2)C
• Canonical SMILES: OC[C@H]1CN(C[C@H]1CN(C)C)C(=O)c1cc(=O)[nH]c2c1cc(C)cc2
• InChI: InChI=1S/C19H25N3O3/c1-12-4-5-17-15(6-12)16(7-18(24)20-17)19(25)22-9-13(8-21(2)3)14(10-22)11-23/h4-7,13-14,23H,8-11H2,1-3H3,(H,20,24)/t13-,14-/m1/s1
• InChIKey: GSOKTYRRPXRBLK-ZIAGYGMSSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.622286
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -2.9971373
• LogD (pH = 7.4): -1.5143976
• Log P: 0.29630634
• 摩尔折射率: 99.806 cm^3
• 极化性: 37.112514 Å^3
• 极化表面积: 72.88 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: -0.22
• LOG S: -2.83
• 极化表面积: 76.64 Å^2
• 可自由旋转的化学键: 4