3-[(dimethylamino)methyl]-1-{6-methyl-2H-[1,3]dioxolo[4,5-g]quinolin-8-yl}pyrrolidin-3-ol

• ChemBase编号: 783656
• 分子式: C18H23N3O3
• 平均质量: 329.39352
• 单一同位素质量: 329.17394161
• SMILES: c12c(N3CC(CC3)(CN(C)C)O)cc(nc1cc1c(c2)OCO1)C
• Canonical SMILES: CN(CC1(O)CCN(C1)c1cc(C)nc2c1cc1OCOc1c2)C
• InChI: InChI=1S/C18H23N3O3/c1-12-6-15(21-5-4-18(22,10-21)9-20(2)3)13-7-16-17(24-11-23-16)8-14(13)19-12/h6-8,22H,4-5,9-11H2,1-3H3
• InChIKey: OPGUGAQAEHMQNP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(dimethylamino)methyl]-1-{6-methyl-2H-[1,3]dioxolo[4,5-g]quinolin-8-yl}pyrrolidin-3-ol
• IUPAC传统名: 3-[(dimethylamino)methyl]-1-{6-methyl-2H-[1,3]dioxolo[4,5-g]quinolin-8-yl}pyrrolidin-3-ol
• 别名: 3-[(dimethylamino)methyl]-1-(6-methyl[1,3]dioxolo[4,5-g]quinolin-8-yl)-3-pyrrolidinol

理论计算性质

JChem

• Acid pKa: 13.988452
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -3.841214
• LogD (pH = 7.4): -1.7322472
• Log P: 1.194061
• 摩尔折射率: 91.5339 cm^3
• 极化性: 36.603527 Å^3
• 极化表面积: 58.06 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: 1
• Log P: 1.68
• LOG S: -2.03
• 极化表面积: 58.06 Å^2
• 可自由旋转的化学键: 3