9-(2,4-dimethylpyrimidine-5-carbonyl)-2-methyl-4-phenyl-2,9-diazaspiro[5.5]undecane

• ChemBase编号: 853709
• 分子式: C23H30N4O
• 平均质量: 378.5105
• 单一同位素质量: 378.2419616
• SMILES: c1(C(=O)N2CCC3(CC(CN(C3)C)c3ccccc3)CC2)c(nc(nc1)C)C
• Canonical SMILES: CN1CC(CC2(C1)CCN(CC2)C(=O)c1cnc(nc1C)C)c1ccccc1
• InChI: InChI=1S/C23H30N4O/c1-17-21(14-24-18(2)25-17)22(28)27-11-9-23(10-12-27)13-20(15-26(3)16-23)19-7-5-4-6-8-19/h4-8,14,20H,9-13,15-16H2,1-3H3
• InChIKey: VLLFLQFUEMDCLR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 9-(2,4-dimethylpyrimidine-5-carbonyl)-2-methyl-4-phenyl-2,9-diazaspiro[5.5]undecane
• IUPAC传统名: 9-(2,4-dimethylpyrimidine-5-carbonyl)-2-methyl-4-phenyl-2,9-diazaspiro[5.5]undecane
• 别名: 9-[(2,4-dimethyl-5-pyrimidinyl)carbonyl]-2-methyl-4-phenyl-2,9-diazaspiro[5.5]undecane

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.0507116
• LogD (pH = 7.4): 0.42101854
• Log P: 2.3912654
• 摩尔折射率: 112.9132 cm^3
• 极化性: 42.907806 Å^3
• 极化表面积: 49.33 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: 0
• Log P: 2.0
• LOG S: -3.67
• 极化表面积: 49.33 Å^2
• 可自由旋转的化学键: 2