{9-[4-(methylamino)pyrimidin-2-yl]-3,9-diazaspiro[5.5]undecan-1-yl}methanol

• ChemBase编号: 433039
• 分子式: C15H25N5O
• 平均质量: 291.3919
• 单一同位素质量: 291.20591045
• SMILES: n1c(N2CCC3(C(CNCC3)CO)CC2)nccc1NC
• Canonical SMILES: OCC1CNCCC21CCN(CC2)c1nccc(n1)NC
• InChI: InChI=1S/C15H25N5O/c1-16-13-2-6-18-14(19-13)20-8-4-15(5-9-20)3-7-17-10-12(15)11-21/h2,6,12,17,21H,3-5,7-11H2,1H3,(H,16,18,19)
• InChIKey: UIXSPVYFSOAVKV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {9-[4-(methylamino)pyrimidin-2-yl]-3,9-diazaspiro[5.5]undecan-1-yl}methanol
• IUPAC传统名: {9-[4-(methylamino)pyrimidin-2-yl]-3,9-diazaspiro[5.5]undecan-1-yl}methanol
• 别名: {9-[4-(methylamino)pyrimidin-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: 6
• 质子供体: 3
• LogD (pH = 5.5): -4.275317
• LogD (pH = 7.4): -2.4790225
• Log P: 0.17114004
• 摩尔折射率: 86.3016 cm^3
• 极化性: 31.764069 Å^3
• 极化表面积: 73.31 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: 3
• Log P: 1.36
• LOG S: -1.48
• 极化表面积: 73.31 Å^2
• 可自由旋转的化学键: 3