[3-methyl-9-(1-methylcyclopropanecarbonyl)-3,9-diazaspiro[5.5]undecan-1-yl]methanol

• ChemBase编号: 446165
• 分子式: C16H28N2O2
• 平均质量: 280.40572
• 单一同位素质量: 280.21507815
• SMILES: C1(C(=O)N2CCC3(C(CN(CC3)C)CO)CC2)(CC1)C
• Canonical SMILES: OCC1CN(C)CCC21CCN(CC2)C(=O)C1(C)CC1
• InChI: InChI=1S/C16H28N2O2/c1-15(3-4-15)14(20)18-9-6-16(7-10-18)5-8-17(2)11-13(16)12-19/h13,19H,3-12H2,1-2H3
• InChIKey: LMXNZAKNNYTBCB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [3-methyl-9-(1-methylcyclopropanecarbonyl)-3,9-diazaspiro[5.5]undecan-1-yl]methanol
• IUPAC传统名: [3-methyl-9-(1-methylcyclopropanecarbonyl)-3,9-diazaspiro[5.5]undecan-1-yl]methanol
• 别名: {3-methyl-9-[(1-methylcyclopropyl)carbonyl]-3,9-diazaspiro[5.5]undec-1-yl}methanol

理论计算性质

JChem

• Acid pKa: 15.41376
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -2.9291427
• LogD (pH = 7.4): -1.5144261
• Log P: 0.4032613
• 摩尔折射率: 80.1516 cm^3
• 极化性: 31.367065 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: 0.44
• LOG S: -1.62
• 极化表面积: 43.78 Å^2
• 可自由旋转的化学键: 2