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

• ChemBase编号: 657347
• 分子式: C21H27N3O3
• 平均质量: 369.45738
• 单一同位素质量: 369.20524174
• SMILES: c1(C(=O)N2C[C@H]([C@H](C2)CO)CN2CCCC2)cc(=O)n(c2c1cccc2)C
• Canonical SMILES: OC[C@H]1CN(C[C@H]1CN1CCCC1)C(=O)c1cc(=O)n(c2c1cccc2)C
• InChI: InChI=1S/C21H27N3O3/c1-22-19-7-3-2-6-17(19)18(10-20(22)26)21(27)24-12-15(16(13-24)14-25)11-23-8-4-5-9-23/h2-3,6-7,10,15-16,25H,4-5,8-9,11-14H2,1H3/t15-,16-/m1/s1
• InChIKey: XOLPVNDEHIOCRB-HZPDHXFCSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.417324
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -3.3240895
• LogD (pH = 7.4): -2.0145643
• Log P: 0.05274847
• 摩尔折射率: 105.4217 cm^3
• 极化性: 40.142292 Å^3
• 极化表面积: 64.09 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: 1
• Log P: 0.31
• LOG S: -3.47
• 极化表面积: 65.78 Å^2
• 可自由旋转的化学键: 4