1-cyclopentyl-4-({[(4-methanesulfonylphenyl)methyl](methyl)amino}methyl)pyrrolidin-2-one

• ChemBase编号: 699727
• 分子式: C19H28N2O3S
• 平均质量: 364.50222
• 单一同位素质量: 364.18206377
• SMILES: N1(C(=O)CC(C1)CN(Cc1ccc(S(=O)(=O)C)cc1)C)C1CCCC1
• Canonical SMILES: CN(Cc1ccc(cc1)S(=O)(=O)C)CC1CC(=O)N(C1)C1CCCC1
• InChI: InChI=1S/C19H28N2O3S/c1-20(12-15-7-9-18(10-8-15)25(2,23)24)13-16-11-19(22)21(14-16)17-5-3-4-6-17/h7-10,16-17H,3-6,11-14H2,1-2H3
• InChIKey: UYAFCLSLRLJGMF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-cyclopentyl-4-({[(4-methanesulfonylphenyl)methyl](methyl)amino}methyl)pyrrolidin-2-one
• IUPAC传统名: 1-cyclopentyl-4-({[(4-methanesulfonylphenyl)methyl](methyl)amino}methyl)pyrrolidin-2-one
• 别名: 1-cyclopentyl-4-({methyl[4-(methylsulfonyl)benzyl]amino}methyl)pyrrolidin-2-one

理论计算性质

JChem

• Acid pKa: 19.698076
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.6869549
• LogD (pH = 7.4): 0.9230261
• Log P: 1.2421478
• 摩尔折射率: 100.2123 cm^3
• 极化性: 39.68008 Å^3
• 极化表面积: 57.69 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.16
• LOG S: -2.85
• 极化表面积: 57.69 Å^2
• 可自由旋转的化学键: 6