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

• ChemBase编号: 696710
• 分子式: C26H33ClN4O3
• 平均质量: 485.01822
• 单一同位素质量: 484.22411862
• SMILES: N1(C(=O)CCC1CCNCc1c(cc2c(c1)OCO2)Cl)CC(N1CCCCC1)c1cnccc1
• Canonical SMILES: O=C1CCC(N1CC(c1cccnc1)N1CCCCC1)CCNCc1cc2OCOc2cc1Cl
• InChI: InChI=1S/C26H33ClN4O3/c27-22-14-25-24(33-18-34-25)13-20(22)16-29-10-8-21-6-7-26(32)31(21)17-23(19-5-4-9-28-15-19)30-11-2-1-3-12-30/h4-5,9,13-15,21,23,29H,1-3,6-8,10-12,16-18H2
• InChIKey: JVHRSHIVHBDAHO-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-(piperidin-1-yl)-2-(pyridin-3-yl)ethyl]pyrrolidin-2-one
• IUPAC传统名: 5-(2-{[(6-chloro-2H-1,3-benzodioxol-5-yl)methyl]amino}ethyl)-1-[2-(piperidin-1-yl)-2-(pyridin-3-yl)ethyl]pyrrolidin-2-one
• 别名: 5-(2-{[(6-chloro-1,3-benzodioxol-5-yl)methyl]amino}ethyl)-1-[2-(1-piperidinyl)-2-(3-pyridinyl)ethyl]-2-pyrrolidinone

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -2.6441777
• LogD (pH = 7.4): 0.71592224
• Log P: 2.7867198
• 摩尔折射率: 131.8859 cm^3
• 极化性: 51.939705 Å^3
• 极化表面积: 66.93 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: 6
• 质子供体: 1
• Log P: 3.22
• LOG S: -1.35
• 极化表面积: 66.93 Å^2
• 可自由旋转的化学键: 9