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

• ChemBase编号: 788735
• 分子式: C23H30N4O
• 平均质量: 378.5105
• 单一同位素质量: 378.2419616
• SMILES: C(=O)(N1CCC2(CC(CN(C2)C)c2ccccc2)CC1)c1cnc(nc1)CC
• Canonical SMILES: CCc1ncc(cn1)C(=O)N1CCC2(CC1)CN(C)CC(C2)c1ccccc1
• InChI: InChI=1S/C23H30N4O/c1-3-21-24-14-20(15-25-21)22(28)27-11-9-23(10-12-27)13-19(16-26(2)17-23)18-7-5-4-6-8-18/h4-8,14-15,19H,3,9-13,16-17H2,1-2H3
• InChIKey: YRUQXRAXOJDEKJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 9-(2-ethylpyrimidine-5-carbonyl)-2-methyl-4-phenyl-2,9-diazaspiro[5.5]undecane
• IUPAC传统名: 9-(2-ethylpyrimidine-5-carbonyl)-2-methyl-4-phenyl-2,9-diazaspiro[5.5]undecane
• 别名: 9-[(2-ethyl-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): -0.6022283
• LogD (pH = 7.4): 0.86926365
• Log P: 2.8395076
• 摩尔折射率: 112.9486 cm^3
• 极化性: 42.985783 Å^3
• 极化表面积: 49.33 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: 0
• Log P: 2.08
• LOG S: -3.74
• 极化表面积: 49.33 Å^2
• 可自由旋转的化学键: 3