9-(3,4-dimethylbenzoyl)-2-ethyl-2,9-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 623438
• 分子式: C20H28N2O2
• 平均质量: 328.44852
• 单一同位素质量: 328.21507815
• SMILES: C(=O)(N1CCC2(CN(C(=O)CC2)CC)CC1)c1cc(c(cc1)C)C
• Canonical SMILES: CCN1CC2(CCN(CC2)C(=O)c2ccc(c(c2)C)C)CCC1=O
• InChI: InChI=1S/C20H28N2O2/c1-4-21-14-20(8-7-18(21)23)9-11-22(12-10-20)19(24)17-6-5-15(2)16(3)13-17/h5-6,13H,4,7-12,14H2,1-3H3
• InChIKey: MIXJZISZJQOLBP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 9-(3,4-dimethylbenzoyl)-2-ethyl-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 9-(3,4-dimethylbenzoyl)-2-ethyl-2,9-diazaspiro[5.5]undecan-3-one
• 别名: 9-(3,4-dimethylbenzoyl)-2-ethyl-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): 2.539432
• LogD (pH = 7.4): 2.5394323
• Log P: 2.5394323
• 摩尔折射率: 96.9229 cm^3
• 极化性: 36.695065 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: 2.09
• LOG S: -3.38
• 极化表面积: 40.62 Å^2
• 可自由旋转的化学键: 2