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

• ChemBase编号: 512377
• 分子式: C26H38ClN3O4
• 平均质量: 492.05062
• 单一同位素质量: 491.25508439
• SMILES: N1(CC2(N3CCOCC3)CCCCCC2)C(=O)CCC1CCNCc1c(cc2c(c1)OCO2)Cl
• Canonical SMILES: O=C1CCC(N1CC1(CCCCCC1)N1CCOCC1)CCNCc1cc2OCOc2cc1Cl
• InChI: InChI=1S/C26H38ClN3O4/c27-22-16-24-23(33-19-34-24)15-20(22)17-28-10-7-21-5-6-25(31)30(21)18-26(8-3-1-2-4-9-26)29-11-13-32-14-12-29/h15-16,21,28H,1-14,17-19H2
• InChIKey: QAGKRIMOOYBZJC-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-{[1-(morpholin-4-yl)cycloheptyl]methyl}pyrrolidin-2-one
• IUPAC传统名: 5-(2-{[(6-chloro-2H-1,3-benzodioxol-5-yl)methyl]amino}ethyl)-1-{[1-(morpholin-4-yl)cycloheptyl]methyl}pyrrolidin-2-one
• 别名: 5-(2-{[(6-chloro-1,3-benzodioxol-5-yl)methyl]amino}ethyl)-1-{[1-(4-morpholinyl)cycloheptyl]methyl}-2-pyrrolidinone

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.9373796
• LogD (pH = 7.4): 1.3961594
• Log P: 3.3188934
• 摩尔折射率: 132.1973 cm^3
• 极化性: 52.431515 Å^3
• 极化表面积: 63.27 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 4.46
• LOG S: -1.63
• 极化表面积: 63.27 Å^2
• 可自由旋转的化学键: 8