[9-(4-cyclopentylpyrimidin-2-yl)-3,9-diazaspiro[5.5]undecan-1-yl]methanol

• ChemBase编号: 516761
• 分子式: C19H30N4O
• 平均质量: 330.4677
• 单一同位素质量: 330.2419616
• SMILES: c1(nc(C2CCCC2)ccn1)N1CCC2(C(CNCC2)CO)CC1
• Canonical SMILES: OCC1CNCCC21CCN(CC2)c1nccc(n1)C1CCCC1
• InChI: InChI=1S/C19H30N4O/c24-14-16-13-20-10-6-19(16)7-11-23(12-8-19)18-21-9-5-17(22-18)15-3-1-2-4-15/h5,9,15-16,20,24H,1-4,6-8,10-14H2
• InChIKey: NOFJBVYTWJJNNI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [9-(4-cyclopentylpyrimidin-2-yl)-3,9-diazaspiro[5.5]undecan-1-yl]methanol
• IUPAC传统名: [9-(4-cyclopentylpyrimidin-2-yl)-3,9-diazaspiro[5.5]undecan-1-yl]methanol
• 别名: [9-(4-cyclopentylpyrimidin-2-yl)-3,9-diazaspiro[5.5]undec-1-yl]methanol

理论计算性质

JChem

• Acid pKa: 15.414202
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.3222976
• LogD (pH = 7.4): -0.5864266
• Log P: 1.9042081
• 摩尔折射率: 96.987 cm^3
• 极化性: 37.1814 Å^3
• 极化表面积: 61.28 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.44
• LOG S: -2.69
• 极化表面积: 61.28 Å^2
• 可自由旋转的化学键: 3