2-butyl-8-[3-(4-methyl-4H-1,2,4-triazol-3-yl)propanoyl]-2,8-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 533400
• 分子式: C19H31N5O2
• 平均质量: 361.48174
• 单一同位素质量: 361.24777526
• SMILES: n1(c(nnc1)CCC(=O)N1CC2(CN(C(=O)CC2)CCCC)CCC1)C
• Canonical SMILES: CCCCN1CC2(CCCN(C2)C(=O)CCc2nncn2C)CCC1=O
• InChI: InChI=1S/C19H31N5O2/c1-3-4-11-23-13-19(10-8-18(23)26)9-5-12-24(14-19)17(25)7-6-16-21-20-15-22(16)2/h15H,3-14H2,1-2H3
• InChIKey: RWCZHLZGEJAJCL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-butyl-8-[3-(4-methyl-4H-1,2,4-triazol-3-yl)propanoyl]-2,8-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 2-butyl-8-[3-(4-methyl-1,2,4-triazol-3-yl)propanoyl]-2,8-diazaspiro[5.5]undecan-3-one
• 别名: 2-butyl-8-[3-(4-methyl-4H-1,2,4-triazol-3-yl)propanoyl]-2,8-diazaspiro[5.5]undecan-3-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.07051252
• LogD (pH = 7.4): 0.07068481
• Log P: 0.07068701
• 摩尔折射率: 101.957 cm^3
• 极化性: 38.473015 Å^3
• 极化表面积: 71.33 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.13
• LOG S: -2.8
• 极化表面积: 71.33 Å^2
• 可自由旋转的化学键: 6