6-methoxy-3-{[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]methyl}-1,2-dihydroquinolin-2-one

• ChemBase编号: 540223
• 分子式: C20H27N3O2
• 平均质量: 341.44728
• 单一同位素质量: 341.21032712
• SMILES: c1(c(=O)[nH]c2c(c1)cc(cc2)OC)CN1[C@H](CN2CCCC2)CCC1
• Canonical SMILES: COc1ccc2c(c1)cc(c(=O)[nH]2)CN1CCC[C@H]1CN1CCCC1
• InChI: InChI=1S/C20H27N3O2/c1-25-18-6-7-19-15(12-18)11-16(20(24)21-19)13-23-10-4-5-17(23)14-22-8-2-3-9-22/h6-7,11-12,17H,2-5,8-10,13-14H2,1H3,(H,21,24)/t17-/m0/s1
• InChIKey: QVCBRNZSRBLPAD-KRWDZBQOSA-N

名称和登记号

名称

• IUPAC标准名: 6-methoxy-3-{[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]methyl}-1,2-dihydroquinolin-2-one
• IUPAC传统名: 6-methoxy-3-{[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]methyl}-1H-quinolin-2-one
• 别名: 6-methoxy-3-{[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]methyl}quinolin-2(1H)-one

理论计算性质

JChem

• Acid pKa: 14.072617
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.7671025
• LogD (pH = 7.4): -0.4504863
• Log P: 2.1530035
• 摩尔折射率: 102.3723 cm^3
• 极化性: 38.68072 Å^3
• 极化表面积: 44.81 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.66
• LOG S: -3.96
• 极化表面积: 48.57 Å^2
• 可自由旋转的化学键: 5