2-(3-hydroxyadamantan-1-yl)-1-{9-methyl-3,9-diazaspiro[5.6]dodecan-3-yl}ethan-1-one

• ChemBase编号: 702093
• 分子式: C23H38N2O2
• 平均质量: 374.56002
• 单一同位素质量: 374.29332847
• SMILES: N1(C(=O)CC23CC4(CC(C3)CC(C2)C4)O)CCC2(CC1)CCN(CCC2)C
• Canonical SMILES: CN1CCCC2(CC1)CCN(CC2)C(=O)CC12CC3CC(C1)CC(C2)(C3)O
• InChI: InChI=1S/C23H38N2O2/c1-24-7-2-3-21(4-8-24)5-9-25(10-6-21)20(26)16-22-12-18-11-19(13-22)15-23(27,14-18)17-22/h18-19,27H,2-17H2,1H3
• InChIKey: XCYKPIXXQOOERT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3-hydroxyadamantan-1-yl)-1-{9-methyl-3,9-diazaspiro[5.6]dodecan-3-yl}ethan-1-one
• IUPAC传统名: 2-(3-hydroxyadamantan-1-yl)-1-{9-methyl-3,9-diazaspiro[5.6]dodecan-3-yl}ethanone
• 别名: 3-[2-(9-methyl-3,9-diazaspiro[5.6]dodec-3-yl)-2-oxoethyl]adamantan-1-ol

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.7079152
• LogD (pH = 7.4): -0.9048878
• Log P: 1.7627176
• 摩尔折射率: 108.5268 cm^3
• 极化性: 42.800167 Å^3
• 极化表面积: 43.78 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.84
• LOG S: -4.36
• 极化表面积: 43.78 Å^2
• 可自由旋转的化学键: 2