1-[7-(hydroxymethyl)-3,9-diazaspiro[5.5]undecane-3-carbonyl]cyclopentan-1-ol

• ChemBase编号: 585615
• 分子式: C16H28N2O3
• 平均质量: 296.40512
• 单一同位素质量: 296.20999277
• SMILES: C(=O)(N1CCC2(C(CNCC2)CO)CC1)C1(O)CCCC1
• Canonical SMILES: OCC1CNCCC21CCN(CC2)C(=O)C1(O)CCCC1
• InChI: InChI=1S/C16H28N2O3/c19-12-13-11-17-8-5-15(13)6-9-18(10-7-15)14(20)16(21)3-1-2-4-16/h13,17,19,21H,1-12H2
• InChIKey: BNQBHNSUGMBHGN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[7-(hydroxymethyl)-3,9-diazaspiro[5.5]undecane-3-carbonyl]cyclopentan-1-ol
• IUPAC传统名: 1-[7-(hydroxymethyl)-3,9-diazaspiro[5.5]undecane-3-carbonyl]cyclopentan-1-ol
• 别名: 1-{[7-(hydroxymethyl)-3,9-diazaspiro[5.5]undec-3-yl]carbonyl}cyclopentanol

理论计算性质

JChem

• Acid pKa: 12.810064
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -3.7672834
• LogD (pH = 7.4): -3.0405092
• Log P: -0.5499962
• 摩尔折射率: 81.1119 cm^3
• 极化性: 32.001778 Å^3
• 极化表面积: 72.8 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: 4
• 质子供体: 3
• Log P: -0.68
• LOG S: -2.09
• 极化表面积: 72.8 Å^2
• 可自由旋转的化学键: 2