[9-(2-cyclopropylpyrimidine-5-carbonyl)-3,9-diazaspiro[5.5]undecan-1-yl]methanol

• ChemBase编号: 427160
• 分子式: C18H26N4O2
• 平均质量: 330.42464
• 单一同位素质量: 330.20557609
• SMILES: C(=O)(N1CCC2(C(CNCC2)CO)CC1)c1cnc(nc1)C1CC1
• Canonical SMILES: OCC1CNCCC21CCN(CC2)C(=O)c1cnc(nc1)C1CC1
• InChI: InChI=1S/C18H26N4O2/c23-12-15-11-19-6-3-18(15)4-7-22(8-5-18)17(24)14-9-20-16(21-10-14)13-1-2-13/h9-10,13,15,19,23H,1-8,11-12H2
• InChIKey: LYIHMFSINCIKRV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [9-(2-cyclopropylpyrimidine-5-carbonyl)-3,9-diazaspiro[5.5]undecan-1-yl]methanol
• IUPAC传统名: [9-(2-cyclopropylpyrimidine-5-carbonyl)-3,9-diazaspiro[5.5]undecan-1-yl]methanol
• 别名: {9-[(2-cyclopropylpyrimidin-5-yl)carbonyl]-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): -3.5028398
• LogD (pH = 7.4): -2.6770086
• Log P: -0.16656864
• 摩尔折射率: 92.3151 cm^3
• 极化性: 35.21393 Å^3
• 极化表面积: 78.35 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: 5
• 质子供体: 2
• Log P: -1.51
• LOG S: -1.63
• 极化表面积: 78.35 Å^2
• 可自由旋转的化学键: 3