2-butyl-8-[(6-methylpyridin-2-yl)methyl]-2,8-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 474937
• 分子式: C20H31N3O
• 平均质量: 329.47964
• 单一同位素质量: 329.24671263
• SMILES: N1(C(=O)CCC2(C1)CN(Cc1nc(ccc1)C)CCC2)CCCC
• Canonical SMILES: CCCCN1CC2(CCCN(C2)Cc2cccc(n2)C)CCC1=O
• InChI: InChI=1S/C20H31N3O/c1-3-4-13-23-16-20(11-9-19(23)24)10-6-12-22(15-20)14-18-8-5-7-17(2)21-18/h5,7-8H,3-4,6,9-16H2,1-2H3
• InChIKey: WEKLSALDJQLVDF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-butyl-8-[(6-methylpyridin-2-yl)methyl]-2,8-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 2-butyl-8-[(6-methylpyridin-2-yl)methyl]-2,8-diazaspiro[5.5]undecan-3-one
• 别名: 2-butyl-8-[(6-methyl-2-pyridinyl)methyl]-2,8-diazaspiro[5.5]undecan-3-one

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.07260197
• LogD (pH = 7.4): 1.7834785
• Log P: 2.274162
• 摩尔折射率: 97.3948 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: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.64
• LOG S: -2.56
• 极化表面积: 36.44 Å^2
• 可自由旋转的化学键: 5