3-{[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]methyl}-5,6,7-trimethoxy-1,2-dihydroquinolin-2-one

• ChemBase编号: 513155
• 分子式: C18H24N2O5
• 平均质量: 348.39356
• 单一同位素质量: 348.16852188
• SMILES: c1(cc2c([nH]c1=O)cc(c(c2OC)OC)OC)CN1[C@H](CO)CCC1
• Canonical SMILES: OC[C@@H]1CCCN1Cc1cc2c([nH]c1=O)cc(c(c2OC)OC)OC
• InChI: InChI=1S/C18H24N2O5/c1-23-15-8-14-13(16(24-2)17(15)25-3)7-11(18(22)19-14)9-20-6-4-5-12(20)10-21/h7-8,12,21H,4-6,9-10H2,1-3H3,(H,19,22)/t12-/m0/s1
• InChIKey: AMYKSVXPAMGVPV-LBPRGKRZSA-N

名称和登记号

名称

• IUPAC标准名: 3-{[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]methyl}-5,6,7-trimethoxy-1,2-dihydroquinolin-2-one
• IUPAC传统名: 3-{[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]methyl}-5,6,7-trimethoxy-1H-quinolin-2-one
• 别名: 3-{[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]methyl}-5,6,7-trimethoxyquinolin-2(1H)-one

理论计算性质

JChem

• Acid pKa: 13.358931
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -1.9445356
• LogD (pH = 7.4): -0.17072704
• Log P: 0.72311693
• 摩尔折射率: 96.0309 cm^3
• 极化性: 36.206413 Å^3
• 极化表面积: 80.26 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 2.23
• LOG S: -3.65
• 极化表面积: 84.02 Å^2
• 可自由旋转的化学键: 6