1-[9-(2,3-dihydro-1H-inden-2-yl)-3,9-diazaspiro[5.5]undecan-3-yl]-3,3-dimethylbutan-1-one

• ChemBase编号: 788612
• 分子式: C24H36N2O
• 平均质量: 368.55544
• 单一同位素质量: 368.28276378
• SMILES: N1(C(=O)CC(C)(C)C)CCC2(CC1)CCN(C1Cc3c(C1)cccc3)CC2
• Canonical SMILES: O=C(N1CCC2(CC1)CCN(CC2)C1Cc2c(C1)cccc2)CC(C)(C)C
• InChI: InChI=1S/C24H36N2O/c1-23(2,3)18-22(27)26-14-10-24(11-15-26)8-12-25(13-9-24)21-16-19-6-4-5-7-20(19)17-21/h4-7,21H,8-18H2,1-3H3
• InChIKey: WGYHWFLGQKXBPB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[9-(2,3-dihydro-1H-inden-2-yl)-3,9-diazaspiro[5.5]undecan-3-yl]-3,3-dimethylbutan-1-one
• IUPAC传统名: 1-[9-(2,3-dihydro-1H-inden-2-yl)-3,9-diazaspiro[5.5]undecan-3-yl]-3,3-dimethylbutan-1-one
• 别名: 3-(2,3-dihydro-1H-inden-2-yl)-9-(3,3-dimethylbutanoyl)-3,9-diazaspiro[5.5]undecane

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 0.47653395
• LogD (pH = 7.4): 1.3290814
• Log P: 3.9425604
• 摩尔折射率: 112.5489 cm^3
• 极化性: 43.894596 Å^3
• 极化表面积: 23.55 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 4.77
• LOG S: -5.96
• 极化表面积: 23.55 Å^2
• 可自由旋转的化学键: 3