2-cyclopentyl-N-{[7-methoxy-2-(pyrrolidin-1-yl)quinolin-3-yl]methyl}-N-(oxolan-2-ylmethyl)acetamide

• ChemBase编号: 353918
• 分子式: C27H37N3O3
• 平均质量: 451.60098
• 单一同位素质量: 451.28349206
• SMILES: c1(c(CN(C(=O)CC2CCCC2)CC2OCCC2)cc2c(n1)cc(cc2)OC)N1CCCC1
• Canonical SMILES: COc1ccc2c(c1)nc(c(c2)CN(C(=O)CC1CCCC1)CC1CCCO1)N1CCCC1
• InChI: InChI=1S/C27H37N3O3/c1-32-23-11-10-21-16-22(27(28-25(21)17-23)29-12-4-5-13-29)18-30(19-24-9-6-14-33-24)26(31)15-20-7-2-3-8-20/h10-11,16-17,20,24H,2-9,12-15,18-19H2,1H3
• InChIKey: LDTPPICBVXVLQG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-cyclopentyl-N-{[7-methoxy-2-(pyrrolidin-1-yl)quinolin-3-yl]methyl}-N-(oxolan-2-ylmethyl)acetamide
• IUPAC传统名: 2-cyclopentyl-N-{[7-methoxy-2-(pyrrolidin-1-yl)quinolin-3-yl]methyl}-N-(oxolan-2-ylmethyl)acetamide
• 别名: 2-cyclopentyl-N-{[7-methoxy-2-(1-pyrrolidinyl)-3-quinolinyl]methyl}-N-(tetrahydro-2-furanylmethyl)acetamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 4.0165606
• LogD (pH = 7.4): 4.513522
• Log P: 4.5259433
• 摩尔折射率: 130.9705 cm^3
• 极化性: 51.613365 Å^3
• 极化表面积: 54.9 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 5.89
• LOG S: -5.31
• 极化表面积: 54.9 Å^2
• 可自由旋转的化学键: 7