5-(2-{[(6-chloro-2H-1,3-benzodioxol-5-yl)methyl]amino}ethyl)-1-(2,2-dimethyloxan-4-yl)pyrrolidin-2-one

• ChemBase编号: 329127
• 分子式: C21H29ClN2O4
• 平均质量: 408.91896
• 单一同位素质量: 408.1815851
• SMILES: N1(C2CC(OCC2)(C)C)C(=O)CCC1CCNCc1c(cc2c(c1)OCO2)Cl
• Canonical SMILES: O=C1CCC(N1C1CCOC(C1)(C)C)CCNCc1cc2OCOc2cc1Cl
• InChI: InChI=1S/C21H29ClN2O4/c1-21(2)11-16(6-8-28-21)24-15(3-4-20(24)25)5-7-23-12-14-9-18-19(10-17(14)22)27-13-26-18/h9-10,15-16,23H,3-8,11-13H2,1-2H3
• InChIKey: SFIHXFZBAUZLMB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(2-{[(6-chloro-2H-1,3-benzodioxol-5-yl)methyl]amino}ethyl)-1-(2,2-dimethyloxan-4-yl)pyrrolidin-2-one
• IUPAC传统名: 5-(2-{[(6-chloro-2H-1,3-benzodioxol-5-yl)methyl]amino}ethyl)-1-(2,2-dimethyloxan-4-yl)pyrrolidin-2-one
• 别名: 5-(2-{[(6-chloro-1,3-benzodioxol-5-yl)methyl]amino}ethyl)-1-(2,2-dimethyltetrahydro-2H-pyran-4-yl)-2-pyrrolidinone

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.9235137
• LogD (pH = 7.4): 0.66900414
• Log P: 2.0094793
• 摩尔折射率: 107.1314 cm^3
• 极化性: 42.44246 Å^3
• 极化表面积: 60.03 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: 5
• 质子供体: 1
• Log P: 2.55
• LOG S: -2.41
• 极化表面积: 60.03 Å^2
• 可自由旋转的化学键: 6