2-methyl-9-(2-methylpyrimidine-5-carbonyl)-4-phenyl-2,9-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 580947
• 分子式: C22H26N4O2
• 平均质量: 378.46744
• 单一同位素质量: 378.20557609
• SMILES: C1(=O)N(CC2(CC1c1ccccc1)CCN(C(=O)c1cnc(nc1)C)CC2)C
• Canonical SMILES: O=C1N(C)CC2(CC1c1ccccc1)CCN(CC2)C(=O)c1cnc(nc1)C
• InChI: InChI=1S/C22H26N4O2/c1-16-23-13-18(14-24-16)20(27)26-10-8-22(9-11-26)12-19(21(28)25(2)15-22)17-6-4-3-5-7-17/h3-7,13-14,19H,8-12,15H2,1-2H3
• InChIKey: OWAGEMGLBCBZRU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-9-(2-methylpyrimidine-5-carbonyl)-4-phenyl-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 2-methyl-9-(2-methylpyrimidine-5-carbonyl)-4-phenyl-2,9-diazaspiro[5.5]undecan-3-one
• 别名: 2-methyl-9-[(2-methyl-5-pyrimidinyl)carbonyl]-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): 1.4653338
• LogD (pH = 7.4): 1.465352
• Log P: 1.4653523
• 摩尔折射率: 108.0501 cm^3
• 极化性: 40.90259 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: 0.53
• LOG S: -2.41
• 极化表面积: 66.4 Å^2
• 可自由旋转的化学键: 2