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

• ChemBase编号: 726608
• 分子式: C25H31ClN4O4
• 平均质量: 486.99104
• 单一同位素质量: 486.20338317
• SMILES: N1(C(=O)CCC1CCNCc1c(cc2c(c1)OCO2)Cl)CC(N1CCOCC1)c1ccncc1
• Canonical SMILES: O=C1CCC(N1CC(c1ccncc1)N1CCOCC1)CCNCc1cc2OCOc2cc1Cl
• InChI: InChI=1S/C25H31ClN4O4/c26-21-14-24-23(33-17-34-24)13-19(21)15-28-8-5-20-1-2-25(31)30(20)16-22(18-3-6-27-7-4-18)29-9-11-32-12-10-29/h3-4,6-7,13-14,20,22,28H,1-2,5,8-12,15-17H2
• InChIKey: IXQBZWGYKSPZLR-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-(morpholin-4-yl)-2-(pyridin-4-yl)ethyl]pyrrolidin-2-one
• IUPAC传统名: 5-(2-{[(6-chloro-2H-1,3-benzodioxol-5-yl)methyl]amino}ethyl)-1-[2-(morpholin-4-yl)-2-(pyridin-4-yl)ethyl]pyrrolidin-2-one
• 别名: 5-(2-{[(6-chloro-1,3-benzodioxol-5-yl)methyl]amino}ethyl)-1-[2-(4-morpholinyl)-2-(4-pyridinyl)ethyl]-2-pyrrolidinone

理论计算性质

JChem

• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -1.8208268
• LogD (pH = 7.4): 0.36113924
• Log P: 1.7178533
• 摩尔折射率: 128.8184 cm^3
• 极化性: 50.811348 Å^3
• 极化表面积: 76.16 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 1.94
• LOG S: -0.18
• 极化表面积: 76.16 Å^2
• 可自由旋转的化学键: 9