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

• ChemBase编号: 493125
• 分子式: C29H33N3O4S
• 平均质量: 519.65502
• 单一同位素质量: 519.21917755
• SMILES: n1c(c(CN(C(=O)CC2CCCC2)CCCN2C(=O)CCC2)cc2c1cc1c(c2)OCO1)c1sccc1
• Canonical SMILES: O=C(N(Cc1cc2cc3OCOc3cc2nc1c1cccs1)CCCN1CCCC1=O)CC1CCCC1
• InChI: InChI=1S/C29H33N3O4S/c33-27-9-3-10-31(27)11-5-12-32(28(34)14-20-6-1-2-7-20)18-22-15-21-16-24-25(36-19-35-24)17-23(21)30-29(22)26-8-4-13-37-26/h4,8,13,15-17,20H,1-3,5-7,9-12,14,18-19H2
• InChIKey: KOFZPDRULMAGCO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 4.1217313
• LogD (pH = 7.4): 4.1226735
• Log P: 4.1226854
• 摩尔折射率: 141.4415 cm^3
• 极化性: 57.59315 Å^3
• 极化表面积: 71.97 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: 5
• 质子供体: 0
• Log P: 5.07
• LOG S: -4.98
• 极化表面积: 71.97 Å^2
• 可自由旋转的化学键: 9