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

• ChemBase编号: 512949
• 分子式: C20H23N3O3
• 平均质量: 353.41492
• 单一同位素质量: 353.17394161
• SMILES: c12c(N3CC(N4C(=O)CCC4)CCC3)cc(nc1cc1c(c2)OCO1)C
• Canonical SMILES: O=C1CCCN1C1CCCN(C1)c1cc(C)nc2c1cc1OCOc1c2
• InChI: InChI=1S/C20H23N3O3/c1-13-8-17(15-9-18-19(26-12-25-18)10-16(15)21-13)22-6-2-4-14(11-22)23-7-3-5-20(23)24/h8-10,14H,2-7,11-12H2,1H3
• InChIKey: NMNYDOSMGFZBGA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.13928978
• LogD (pH = 7.4): 0.6941523
• Log P: 1.9316543
• 摩尔折射率: 97.1631 cm^3
• 极化性: 38.62051 Å^3
• 极化表面积: 54.9 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.59
• LOG S: -3.99
• 极化表面积: 54.9 Å^2
• 可自由旋转的化学键: 2