3-({4-[(3S,4R)-4-hydroxyoxolan-3-yl]-1,4-diazepan-1-yl}methyl)-6-methyl-1,2-dihydroquinolin-2-one

• ChemBase编号: 471738
• 分子式: C20H27N3O3
• 平均质量: 357.44668
• 单一同位素质量: 357.20524174
• SMILES: c1(c(=O)[nH]c2c(c1)cc(cc2)C)CN1CCN([C@@H]2[C@@H](O)COC2)CCC1
• Canonical SMILES: Cc1ccc2c(c1)cc(c(=O)[nH]2)CN1CCCN(CC1)[C@H]1COC[C@@H]1O
• InChI: InChI=1S/C20H27N3O3/c1-14-3-4-17-15(9-14)10-16(20(25)21-17)11-22-5-2-6-23(8-7-22)18-12-26-13-19(18)24/h3-4,9-10,18-19,24H,2,5-8,11-13H2,1H3,(H,21,25)/t18-,19-/m0/s1
• InChIKey: DTYFMHFFESKRLZ-OALUTQOASA-N

名称和登记号

名称

• IUPAC标准名: 3-({4-[(3S,4R)-4-hydroxyoxolan-3-yl]-1,4-diazepan-1-yl}methyl)-6-methyl-1,2-dihydroquinolin-2-one
• IUPAC传统名: 3-({4-[(3S,4R)-4-hydroxyoxolan-3-yl]-1,4-diazepan-1-yl}methyl)-6-methyl-1H-quinolin-2-one
• 别名: 3-({4-[(3S*,4R*)-4-hydroxytetrahydrofuran-3-yl]-1,4-diazepan-1-yl}methyl)-6-methylquinolin-2(1H)-one

理论计算性质

JChem

• Acid pKa: 13.502038
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.0953472
• LogD (pH = 7.4): -0.33833545
• Log P: 1.0521005
• 摩尔折射率: 103.8017 cm^3
• 极化性: 39.238247 Å^3
• 极化表面积: 65.04 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 2.1
• LOG S: -3.6
• 极化表面积: 68.8 Å^2
• 可自由旋转的化学键: 3