7-(2-cyclohexylethyl)-2-(2,6-dimethylpyrimidine-4-carbonyl)-2,7-diazaspiro[4.5]decane

• ChemBase编号: 570755
• 分子式: C23H36N4O
• 平均质量: 384.55814
• 单一同位素质量: 384.28891179
• SMILES: N1(C(=O)c2nc(nc(c2)C)C)CC2(CN(CCC3CCCCC3)CCC2)CC1
• Canonical SMILES: Cc1nc(C)nc(c1)C(=O)N1CCC2(C1)CCCN(C2)CCC1CCCCC1
• InChI: InChI=1S/C23H36N4O/c1-18-15-21(25-19(2)24-18)22(28)27-14-11-23(17-27)10-6-12-26(16-23)13-9-20-7-4-3-5-8-20/h15,20H,3-14,16-17H2,1-2H3
• InChIKey: ZQEDCIOKYDCMID-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-(2-cyclohexylethyl)-2-(2,6-dimethylpyrimidine-4-carbonyl)-2,7-diazaspiro[4.5]decane
• IUPAC传统名: 7-(2-cyclohexylethyl)-2-(2,6-dimethylpyrimidine-4-carbonyl)-2,7-diazaspiro[4.5]decane
• 别名: 7-(2-cyclohexylethyl)-2-[(2,6-dimethyl-4-pyrimidinyl)carbonyl]-2,7-diazaspiro[4.5]decane

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.20836157
• LogD (pH = 7.4): 1.0437002
• Log P: 3.3274775
• 摩尔折射率: 113.6426 cm^3
• 极化性: 43.712936 Å^3
• 极化表面积: 49.33 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.73
• LOG S: -4.65
• 极化表面积: 49.33 Å^2
• 可自由旋转的化学键: 4