3-(1-{[4-methyl-4-(methylsulfanyl)pentan-2-yl]amino}ethyl)adamantan-1-ol

• ChemBase编号: 436421
• 分子式: C19H35NOS
• 平均质量: 325.5523
• 单一同位素质量: 325.24393575
• SMILES: C12(CC3(CC(C1)CC(C2)C3)O)C(NC(CC(SC)(C)C)C)C
• Canonical SMILES: CSC(CC(NC(C12CC3CC(C1)CC(C2)(C3)O)C)C)(C)C
• InChI: InChI=1S/C19H35NOS/c1-13(7-17(3,4)22-5)20-14(2)18-8-15-6-16(9-18)11-19(21,10-15)12-18/h13-16,20-21H,6-12H2,1-5H3
• InChIKey: PNGUVYVHUKQZPF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(1-{[4-methyl-4-(methylsulfanyl)pentan-2-yl]amino}ethyl)adamantan-1-ol
• IUPAC传统名: 3-(1-{[4-methyl-4-(methylsulfanyl)pentan-2-yl]amino}ethyl)adamantan-1-ol
• 别名: 3-(1-{[1,3-dimethyl-3-(methylthio)butyl]amino}ethyl)-1-adamantanol

理论计算性质

JChem

• Acid pKa: 14.744076
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 0.01263099
• LogD (pH = 7.4): 0.3247438
• Log P: 3.248786
• 摩尔折射率: 96.3903 cm^3
• 极化性: 38.759983 Å^3
• 极化表面积: 32.26 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: 2
• 质子供体: 2
• Log P: 3.26
• LOG S: -3.35
• 极化表面积: 32.26 Å^2
• 可自由旋转的化学键: 6