N-[2-(adamantan-1-yl)ethyl]-N-methyl-1,1-dioxo-1λ6-thiane-4-carboxamide

• ChemBase编号: 650101
• 分子式: C19H31NO3S
• 平均质量: 353.51934
• 单一同位素质量: 353.20246486
• SMILES: S1(=O)(=O)CCC(C(=O)N(CCC23CC4CC(C3)CC(C2)C4)C)CC1
• Canonical SMILES: O=C(N(CCC12CC3CC(C2)CC(C1)C3)C)C1CCS(=O)(=O)CC1
• InChI: InChI=1S/C19H31NO3S/c1-20(18(21)17-2-6-24(22,23)7-3-17)5-4-19-11-14-8-15(12-19)10-16(9-14)13-19/h14-17H,2-13H2,1H3
• InChIKey: ISUVEKYXEVBDOK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(adamantan-1-yl)ethyl]-N-methyl-1,1-dioxo-1λ^6-thiane-4-carboxamide
• IUPAC传统名: N-[2-(adamantan-1-yl)ethyl]-N-methyl-1,1-dioxo-1λ^6-thiane-4-carboxamide
• 别名: N-[2-(1-adamantyl)ethyl]-N-methyltetrahydro-2H-thiopyran-4-carboxamide 1,1-dioxide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.4314772
• LogD (pH = 7.4): 1.4314777
• Log P: 1.4314777
• 摩尔折射率: 95.304 cm^3
• 极化性: 38.202576 Å^3
• 极化表面积: 54.45 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.43
• LOG S: -3.85
• 极化表面积: 54.45 Å^2
• 可自由旋转的化学键: 4