3-{[(3S,4S)-3,4-bis(hydroxymethyl)pyrrolidin-1-yl]methyl}-6,7-dimethoxy-1,2-dihydroquinolin-2-one

• ChemBase编号: 354174
• 分子式: C18H24N2O5
• 平均质量: 348.39356
• 单一同位素质量: 348.16852188
• SMILES: c1(c(=O)[nH]c2c(c1)cc(c(c2)OC)OC)CN1C[C@H]([C@@H](C1)CO)CO
• Canonical SMILES: OC[C@@H]1CN(C[C@H]1CO)Cc1cc2cc(OC)c(cc2[nH]c1=O)OC
• InChI: InChI=1S/C18H24N2O5/c1-24-16-4-11-3-12(18(23)19-15(11)5-17(16)25-2)6-20-7-13(9-21)14(8-20)10-22/h3-5,13-14,21-22H,6-10H2,1-2H3,(H,19,23)/t13-,14-/m0/s1
• InChIKey: SXLPZOCCPSOXSA-KBPBESRZSA-N

名称和登记号

名称

• IUPAC标准名: 3-{[(3S,4S)-3,4-bis(hydroxymethyl)pyrrolidin-1-yl]methyl}-6,7-dimethoxy-1,2-dihydroquinolin-2-one
• IUPAC传统名: 3-{[(3S,4S)-3,4-bis(hydroxymethyl)pyrrolidin-1-yl]methyl}-6,7-dimethoxy-1H-quinolin-2-one
• 别名: 3-{[(3S*,4S*)-3,4-bis(hydroxymethyl)pyrrolidin-1-yl]methyl}-6,7-dimethoxyquinolin-2(1H)-one

理论计算性质

JChem

• Acid pKa: 13.636529
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): -3.4466512
• LogD (pH = 7.4): -1.7002839
• Log P: -0.54917496
• 摩尔折射率: 96.2082 cm^3
• 极化性: 36.14803 Å^3
• 极化表面积: 91.26 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: 3
• Log P: 0.11
• LOG S: -3.14
• 极化表面积: 95.02 Å^2
• 可自由旋转的化学键: 6