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

• ChemBase编号: 711840
• 分子式: C25H31ClN4O4
• 平均质量: 486.99104
• 单一同位素质量: 486.20338317
• SMILES: N1(CC(N2CCOCC2)c2ncccc2)C(=O)CCC1CCNCc1c(cc2c(c1)OCO2)Cl
• Canonical SMILES: O=C1CCC(N1CC(c1ccccn1)N1CCOCC1)CCNCc1cc2OCOc2cc1Cl
• InChI: InChI=1S/C25H31ClN4O4/c26-20-14-24-23(33-17-34-24)13-18(20)15-27-8-6-19-4-5-25(31)30(19)16-22(21-3-1-2-7-28-21)29-9-11-32-12-10-29/h1-3,7,13-14,19,22,27H,4-6,8-12,15-17H2
• InChIKey: XOVLKNVAVZYNPJ-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-2-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-2-yl)ethyl]pyrrolidin-2-one
• 别名: 5-(2-{[(6-chloro-1,3-benzodioxol-5-yl)methyl]amino}ethyl)-1-[2-(4-morpholinyl)-2-(2-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): -1.1441635
• LogD (pH = 7.4): 0.60855174
• Log P: 1.9515144
• 摩尔折射率: 128.3713 cm^3
• 极化性: 50.812553 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: -1.15
• 极化表面积: 76.16 Å^2
• 可自由旋转的化学键: 9