7-(2,2-dimethylpropyl)-2-[(6-methylpyridin-2-yl)methyl]-2,7-diazaspiro[4.5]decan-6-one

• ChemBase编号: 677658
• 分子式: C20H31N3O
• 平均质量: 329.47964
• 单一同位素质量: 329.24671263
• SMILES: C12(C(=O)N(CC(C)(C)C)CCC2)CN(Cc2nc(ccc2)C)CC1
• Canonical SMILES: Cc1cccc(n1)CN1CCC2(C1)CCCN(C2=O)CC(C)(C)C
• InChI: InChI=1S/C20H31N3O/c1-16-7-5-8-17(21-16)13-22-12-10-20(15-22)9-6-11-23(18(20)24)14-19(2,3)4/h5,7-8H,6,9-15H2,1-4H3
• InChIKey: HLTXVFBHMVCYPX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-(2,2-dimethylpropyl)-2-[(6-methylpyridin-2-yl)methyl]-2,7-diazaspiro[4.5]decan-6-one
• IUPAC传统名: 7-(2,2-dimethylpropyl)-2-[(6-methylpyridin-2-yl)methyl]-2,7-diazaspiro[4.5]decan-6-one
• 别名: 7-(2,2-dimethylpropyl)-2-[(6-methyl-2-pyridinyl)methyl]-2,7-diazaspiro[4.5]decan-6-one

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.37918052
• LogD (pH = 7.4): 1.374209
• Log P: 2.4840252
• 摩尔折射率: 97.2683 cm^3
• 极化性: 38.257504 Å^3
• 极化表面积: 36.44 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.71
• LOG S: -2.42
• 极化表面积: 36.44 Å^2
• 可自由旋转的化学键: 4