2-(adamantan-1-ylsulfanyl)-1-(3-hydroxy-3,4,4-trimethylpyrrolidin-1-yl)ethan-1-one

• ChemBase编号: 405654
• 分子式: C19H31NO2S
• 平均质量: 337.51994
• 单一同位素质量: 337.20755024
• SMILES: N1(C(=O)CSC23CC4CC(C2)CC(C3)C4)CC(C(C1)(O)C)(C)C
• Canonical SMILES: O=C(N1CC(C(C1)(C)C)(C)O)CSC12CC3CC(C2)CC(C1)C3
• InChI: InChI=1S/C19H31NO2S/c1-17(2)11-20(12-18(17,3)22)16(21)10-23-19-7-13-4-14(8-19)6-15(5-13)9-19/h13-15,22H,4-12H2,1-3H3
• InChIKey: ABVZJHYZKZXTDE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(adamantan-1-ylsulfanyl)-1-(3-hydroxy-3,4,4-trimethylpyrrolidin-1-yl)ethan-1-one
• IUPAC传统名: 2-(adamantan-1-ylsulfanyl)-1-(3-hydroxy-3,4,4-trimethylpyrrolidin-1-yl)ethanone
• 别名: 1-[(1-adamantylthio)acetyl]-3,4,4-trimethylpyrrolidin-3-ol

理论计算性质

JChem

• Acid pKa: 14.158019
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.3210626
• LogD (pH = 7.4): 2.3210626
• Log P: 2.3210626
• 摩尔折射率: 94.7603 cm^3
• 极化性: 37.702206 Å^3
• 极化表面积: 40.54 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 3.7
• LOG S: -4.82
• 极化表面积: 40.54 Å^2
• 可自由旋转的化学键: 3