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

• ChemBase编号: 441593
• 分子式: C19H27N7O2
• 平均质量: 385.46338
• 单一同位素质量: 385.22262314
• SMILES: N1(C(=O)CCC2(C1)CN(C(=O)CCn1ncnc1)CCC2)CCc1nc[nH]c1
• Canonical SMILES: O=C(N1CCCC2(C1)CCC(=O)N(C2)CCc1c[nH]cn1)CCn1cncn1
• InChI: InChI=1S/C19H27N7O2/c27-17-2-6-19(12-25(17)8-3-16-10-20-13-22-16)5-1-7-24(11-19)18(28)4-9-26-15-21-14-23-26/h10,13-15H,1-9,11-12H2,(H,20,22)
• InChIKey: UVAXBENMCBAOIA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.101818
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.7543335
• LogD (pH = 7.4): -1.0170786
• Log P: -0.9650697
• 摩尔折射率: 115.2878 cm^3
• 极化性: 39.461525 Å^3
• 极化表面积: 100.01 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: 5
• 质子供体: 1
• Log P: -0.9
• LOG S: -2.55
• 极化表面积: 100.01 Å^2
• 可自由旋转的化学键: 6