4-[3-(3-chloro-1H-1,2,4-triazol-5-yl)propanoyl]-1-methyl-1,4,9-triazaspiro[5.6]dodecan-10-one

• ChemBase编号: 561739
• 分子式: C15H23ClN6O2
• 平均质量: 354.83512
• 单一同位素质量: 354.15710169
• SMILES: n1c(n[nH]c1CCC(=O)N1CC2(N(CC1)C)CCC(=O)NCC2)Cl
• Canonical SMILES: O=C1NCCC2(CC1)CN(CCN2C)C(=O)CCc1[nH]nc(n1)Cl
• InChI: InChI=1S/C15H23ClN6O2/c1-21-8-9-22(10-15(21)5-4-12(23)17-7-6-15)13(24)3-2-11-18-14(16)20-19-11/h2-10H2,1H3,(H,17,23)(H,18,19,20)
• InChIKey: WHWKFEOGOXQVJN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[3-(3-chloro-1H-1,2,4-triazol-5-yl)propanoyl]-1-methyl-1,4,9-triazaspiro[5.6]dodecan-10-one
• IUPAC传统名: 4-[3-(5-chloro-2H-1,2,4-triazol-3-yl)propanoyl]-1-methyl-1,4,9-triazaspiro[5.6]dodecan-10-one
• 别名: 4-[3-(3-chloro-1H-1,2,4-triazol-5-yl)propanoyl]-1-methyl-1,4,9-triazaspiro[5.6]dodecan-10-one

理论计算性质

JChem

• Acid pKa: 8.531769
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -3.2425404
• LogD (pH = 7.4): -1.519786
• Log P: -1.2260109
• 摩尔折射率: 92.1319 cm^3
• 极化性: 34.799007 Å^3
• 极化表面积: 94.22 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: 5
• 质子供体: 2
• Log P: -0.46
• LOG S: -2.7
• 极化表面积: 94.22 Å^2
• 可自由旋转的化学键: 3