N-cyclohexyl-3-{[(1-cyclopentyl-5-oxopyrrolidin-3-yl)methyl](methyl)amino}propanamide

• ChemBase编号: 744454
• 分子式: C20H35N3O2
• 平均质量: 349.5108
• 单一同位素质量: 349.27292738
• SMILES: N1(C(=O)CC(C1)CN(CCC(=O)NC1CCCCC1)C)C1CCCC1
• Canonical SMILES: CN(CC1CC(=O)N(C1)C1CCCC1)CCC(=O)NC1CCCCC1
• InChI: InChI=1S/C20H35N3O2/c1-22(12-11-19(24)21-17-7-3-2-4-8-17)14-16-13-20(25)23(15-16)18-9-5-6-10-18/h16-18H,2-15H2,1H3,(H,21,24)
• InChIKey: WWYZBMGTVQJVEJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclohexyl-3-{[(1-cyclopentyl-5-oxopyrrolidin-3-yl)methyl](methyl)amino}propanamide
• IUPAC传统名: N-cyclohexyl-3-{[(1-cyclopentyl-5-oxopyrrolidin-3-yl)methyl](methyl)amino}propanamide
• 别名: N-cyclohexyl-3-[[(1-cyclopentyl-5-oxopyrrolidin-3-yl)methyl](methyl)amino]propanamide

理论计算性质

JChem

• Acid pKa: 15.729705
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.795725
• LogD (pH = 7.4): -0.57444555
• Log P: 1.6083661
• 摩尔折射率: 100.1132 cm^3
• 极化性: 39.32225 Å^3
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.55
• LOG S: -3.07
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 7