N-(1-cycloheptyl-5-oxopyrrolidin-3-yl)-3-(methylsulfanyl)propanamide

• ChemBase编号: 556151
• 分子式: C15H26N2O2S
• 平均质量: 298.44414
• 单一同位素质量: 298.17149908
• SMILES: N1(C(=O)CC(C1)NC(=O)CCSC)C1CCCCCC1
• Canonical SMILES: CSCCC(=O)NC1CC(=O)N(C1)C1CCCCCC1
• InChI: InChI=1S/C15H26N2O2S/c1-20-9-8-14(18)16-12-10-15(19)17(11-12)13-6-4-2-3-5-7-13/h12-13H,2-11H2,1H3,(H,16,18)
• InChIKey: XNGMSKWCKYNTEP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1-cycloheptyl-5-oxopyrrolidin-3-yl)-3-(methylsulfanyl)propanamide
• IUPAC传统名: N-(1-cycloheptyl-5-oxopyrrolidin-3-yl)-3-(methylsulfanyl)propanamide
• 别名: N-(1-cycloheptyl-5-oxo-3-pyrrolidinyl)-3-(methylthio)propanamide

理论计算性质

JChem

• Acid pKa: 15.80662
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 1.7390178
• LogD (pH = 7.4): 1.739018
• Log P: 1.739018
• 摩尔折射率: 82.1598 cm^3
• 极化性: 32.38443 Å^3
• 极化表面积: 49.41 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 3.14
• LOG S: -3.08
• 极化表面积: 49.41 Å^2
• 可自由旋转的化学键: 4