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

• ChemBase编号: 521237
• 分子式: C24H28N2O2
• 平均质量: 376.49132
• 单一同位素质量: 376.21507815
• SMILES: C1(=O)N(CC2(CC1c1ccccc1)CCN(C(=O)c1cc(ccc1)C)CC2)C
• Canonical SMILES: Cc1cccc(c1)C(=O)N1CCC2(CC1)CN(C)C(=O)C(C2)c1ccccc1
• InChI: InChI=1S/C24H28N2O2/c1-18-7-6-10-20(15-18)22(27)26-13-11-24(12-14-26)16-21(23(28)25(2)17-24)19-8-4-3-5-9-19/h3-10,15,21H,11-14,16-17H2,1-2H3
• InChIKey: IYEHXEHWTSMVDK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 3.345993
• LogD (pH = 7.4): 3.3459933
• Log P: 3.3459933
• 摩尔折射率: 111.8026 cm^3
• 极化性: 42.68732 Å^3
• 极化表面积: 40.62 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: 2
• 质子供体: 0
• Log P: 2.72
• LOG S: -4.27
• 极化表面积: 40.62 Å^2
• 可自由旋转的化学键: 2