2-cyclopentyl-N-{[6-(4-hydroxypiperidin-1-yl)-2H-[1,3]dioxolo[4,5-g]quinolin-7-yl]methyl}-N-[3-(2-oxopyrrolidin-1-yl)propyl]acetamide

• ChemBase编号: 382660
• 分子式: C30H40N4O5
• 平均质量: 536.6624
• 单一同位素质量: 536.2998704
• SMILES: c1(c(CN(C(=O)CC2CCCC2)CCCN2C(=O)CCC2)cc2c(n1)cc1c(c2)OCO1)N1CCC(CC1)O
• Canonical SMILES: OC1CCN(CC1)c1nc2cc3OCOc3cc2cc1CN(C(=O)CC1CCCC1)CCCN1CCCC1=O
• InChI: InChI=1S/C30H40N4O5/c35-24-8-13-33(14-9-24)30-23(16-22-17-26-27(39-20-38-26)18-25(22)31-30)19-34(29(37)15-21-5-1-2-6-21)12-4-11-32-10-3-7-28(32)36/h16-18,21,24,35H,1-15,19-20H2
• InChIKey: CYDDVUVKBUIXQD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-cyclopentyl-N-{[6-(4-hydroxypiperidin-1-yl)-2H-[1,3]dioxolo[4,5-g]quinolin-7-yl]methyl}-N-[3-(2-oxopyrrolidin-1-yl)propyl]acetamide
• IUPAC传统名: 2-cyclopentyl-N-{[6-(4-hydroxypiperidin-1-yl)-2H-[1,3]dioxolo[4,5-g]quinolin-7-yl]methyl}-N-[3-(2-oxopyrrolidin-1-yl)propyl]acetamide
• 别名: 2-cyclopentyl-N-{[6-(4-hydroxy-1-piperidinyl)[1,3]dioxolo[4,5-g]quinolin-7-yl]methyl}-N-[3-(2-oxo-1-pyrrolidinyl)propyl]acetamide

理论计算性质

JChem

• Acid pKa: 15.177715
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 1.8163213
• LogD (pH = 7.4): 2.32029
• Log P: 2.3330226
• 摩尔折射率: 148.2538 cm^3
• 极化性: 58.22012 Å^3
• 极化表面积: 95.44 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 3.61
• LOG S: -4.64
• 极化表面积: 95.44 Å^2
• 可自由旋转的化学键: 9