8-(2,3-dimethylbenzoyl)-1-methyl-3-phenyl-1,8-diazaspiro[4.5]decan-2-one

• ChemBase编号: 824407
• 分子式: C24H28N2O2
• 平均质量: 376.49132
• 单一同位素质量: 376.21507815
• SMILES: C1(=O)N(C2(CC1c1ccccc1)CCN(C(=O)c1c(c(ccc1)C)C)CC2)C
• Canonical SMILES: O=C1C(CC2(N1C)CCN(CC2)C(=O)c1cccc(c1C)C)c1ccccc1
• InChI: InChI=1S/C24H28N2O2/c1-17-8-7-11-20(18(17)2)23(28)26-14-12-24(13-15-26)16-21(22(27)25(24)3)19-9-5-4-6-10-19/h4-11,21H,12-16H2,1-3H3
• InChIKey: JALHJDDCPLTNOD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-(2,3-dimethylbenzoyl)-1-methyl-3-phenyl-1,8-diazaspiro[4.5]decan-2-one
• IUPAC传统名: 8-(2,3-dimethylbenzoyl)-1-methyl-3-phenyl-1,8-diazaspiro[4.5]decan-2-one
• 别名: 8-(2,3-dimethylbenzoyl)-1-methyl-3-phenyl-1,8-diazaspiro[4.5]decan-2-one

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 3.379343
• LogD (pH = 7.4): 3.3793435
• Log P: 3.3793435
• 摩尔折射率: 112.1889 cm^3
• 极化性: 42.610016 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: 2.91
• LOG S: -4.43
• 极化表面积: 40.62 Å^2
• 可自由旋转的化学键: 2