2-cyclopentyl-N-{[7-methoxy-2-(morpholin-4-yl)quinolin-3-yl]methyl}-N-[3-(2-oxopyrrolidin-1-yl)propyl]acetamide

• ChemBase编号: 521582
• 分子式: C29H40N4O4
• 平均质量: 508.6523
• 单一同位素质量: 508.30495578
• SMILES: c1(c(CN(C(=O)CC2CCCC2)CCCN2C(=O)CCC2)cc2c(n1)cc(cc2)OC)N1CCOCC1
• Canonical SMILES: COc1ccc2c(c1)nc(c(c2)CN(C(=O)CC1CCCC1)CCCN1CCCC1=O)N1CCOCC1
• InChI: InChI=1S/C29H40N4O4/c1-36-25-10-9-23-19-24(29(30-26(23)20-25)32-14-16-37-17-15-32)21-33(28(35)18-22-6-2-3-7-22)13-5-12-31-11-4-8-27(31)34/h9-10,19-20,22H,2-8,11-18,21H2,1H3
• InChIKey: ICNGJFSCUSOLRT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-cyclopentyl-N-{[7-methoxy-2-(morpholin-4-yl)quinolin-3-yl]methyl}-N-[3-(2-oxopyrrolidin-1-yl)propyl]acetamide
• IUPAC传统名: 2-cyclopentyl-N-{[7-methoxy-2-(morpholin-4-yl)quinolin-3-yl]methyl}-N-[3-(2-oxopyrrolidin-1-yl)propyl]acetamide
• 别名: 2-cyclopentyl-N-{[7-methoxy-2-(4-morpholinyl)-3-quinolinyl]methyl}-N-[3-(2-oxo-1-pyrrolidinyl)propyl]acetamide

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 2.5364368
• LogD (pH = 7.4): 3.0043674
• Log P: 3.0155578
• 摩尔折射率: 144.3003 cm^3
• 极化性: 56.498825 Å^3
• 极化表面积: 75.21 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 4.32
• LOG S: -3.97
• 极化表面积: 75.21 Å^2
• 可自由旋转的化学键: 9