9-(2,6-dimethylpyrimidine-4-carbonyl)-2-methyl-4-phenyl-2,9-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 465639
• 分子式: C23H28N4O2
• 平均质量: 392.49402
• 单一同位素质量: 392.22122616
• SMILES: C1(=O)N(CC2(CC1c1ccccc1)CCN(C(=O)c1nc(nc(c1)C)C)CC2)C
• Canonical SMILES: Cc1nc(C)nc(c1)C(=O)N1CCC2(CC1)CN(C)C(=O)C(C2)c1ccccc1
• InChI: InChI=1S/C23H28N4O2/c1-16-13-20(25-17(2)24-16)22(29)27-11-9-23(10-12-27)14-19(21(28)26(3)15-23)18-7-5-4-6-8-18/h4-8,13,19H,9-12,14-15H2,1-3H3
• InChIKey: MGIJNBUHEHOVRQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 9-(2,6-dimethylpyrimidine-4-carbonyl)-2-methyl-4-phenyl-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 9-(2,6-dimethylpyrimidine-4-carbonyl)-2-methyl-4-phenyl-2,9-diazaspiro[5.5]undecan-3-one
• 别名: 9-[(2,6-dimethyl-4-pyrimidinyl)carbonyl]-2-methyl-4-phenyl-2,9-diazaspiro[5.5]undecan-3-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.0530882
• LogD (pH = 7.4): 2.053192
• Log P: 2.0531933
• 摩尔折射率: 112.2696 cm^3
• 极化性: 42.669018 Å^3
• 极化表面积: 66.4 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: 1.58
• LOG S: -3.41
• 极化表面积: 66.4 Å^2
• 可自由旋转的化学键: 2