[(2S)-1-{[6-(2-methylphenyl)-2H-[1,3]dioxolo[4,5-g]quinolin-7-yl]methyl}pyrrolidin-2-yl]methanol

• ChemBase编号: 559294
• 分子式: C23H24N2O3
• 平均质量: 376.44826
• 单一同位素质量: 376.17869264
• SMILES: n1c(c(CN2[C@H](CO)CCC2)cc2c1cc1c(c2)OCO1)c1c(C)cccc1
• Canonical SMILES: OC[C@@H]1CCCN1Cc1cc2cc3OCOc3cc2nc1c1ccccc1C
• InChI: InChI=1S/C23H24N2O3/c1-15-5-2-3-7-19(15)23-17(12-25-8-4-6-18(25)13-26)9-16-10-21-22(28-14-27-21)11-20(16)24-23/h2-3,5,7,9-11,18,26H,4,6,8,12-14H2,1H3/t18-/m0/s1
• InChIKey: NZRQZQXWFPBDQT-SFHVURJKSA-N

名称和登记号

名称

• IUPAC标准名: [(2S)-1-{[6-(2-methylphenyl)-2H-[1,3]dioxolo[4,5-g]quinolin-7-yl]methyl}pyrrolidin-2-yl]methanol
• IUPAC传统名: [(2S)-1-{[6-(2-methylphenyl)-2H-[1,3]dioxolo[4,5-g]quinolin-7-yl]methyl}pyrrolidin-2-yl]methanol
• 别名: ((2S)-1-{[6-(2-methylphenyl)[1,3]dioxolo[4,5-g]quinolin-7-yl]methyl}-2-pyrrolidinyl)methanol

理论计算性质

JChem

• Acid pKa: 15.112027
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.7243643
• LogD (pH = 7.4): 2.2080626
• Log P: 4.0174904
• 摩尔折射率: 107.5978 cm^3
• 极化性: 44.634914 Å^3
• 极化表面积: 54.82 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 4.34
• LOG S: -4.64
• 极化表面积: 54.82 Å^2
• 可自由旋转的化学键: 4