3-{[(3S)-3-hydroxypyrrolidin-1-yl]methyl}-7-methoxy-1,2-dihydroquinolin-2-one

• ChemBase编号: 787439
• 分子式: C15H18N2O3
• 平均质量: 274.31502
• 单一同位素质量: 274.13174245
• SMILES: c1(c(=O)[nH]c2c(c1)ccc(c2)OC)CN1C[C@H](CC1)O
• Canonical SMILES: COc1ccc2c(c1)[nH]c(=O)c(c2)CN1CC[C@@H](C1)O
• InChI: InChI=1S/C15H18N2O3/c1-20-13-3-2-10-6-11(15(19)16-14(10)7-13)8-17-5-4-12(18)9-17/h2-3,6-7,12,18H,4-5,8-9H2,1H3,(H,16,19)/t12-/m0/s1
• InChIKey: CUWKVYPAYXQBFU-LBPRGKRZSA-N

名称和登记号

名称

• IUPAC标准名: 3-{[(3S)-3-hydroxypyrrolidin-1-yl]methyl}-7-methoxy-1,2-dihydroquinolin-2-one
• IUPAC传统名: 3-{[(3S)-3-hydroxypyrrolidin-1-yl]methyl}-7-methoxy-1H-quinolin-2-one
• 别名: 3-{[(3S)-3-hydroxypyrrolidin-1-yl]methyl}-7-methoxyquinolin-2(1H)-one

理论计算性质

JChem

• Acid pKa: 13.187662
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -2.2030046
• LogD (pH = 7.4): -0.43164992
• Log P: 0.5210968
• 摩尔折射率: 78.4599 cm^3
• 极化性: 29.297178 Å^3
• 极化表面积: 61.8 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: 4
• 质子供体: 2
• Log P: 1.05
• LOG S: -2.1
• 极化表面积: 65.56 Å^2
• 可自由旋转的化学键: 3