2-cyclopropyl-9-[3-(5-methyl-1H-1,2,4-triazol-3-yl)propanoyl]-2,9-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 488508
• 分子式: C18H27N5O2
• 平均质量: 345.43928
• 单一同位素质量: 345.21647513
• SMILES: N1(C(=O)CCC2(C1)CCN(C(=O)CCc1nc([nH]n1)C)CC2)C1CC1
• Canonical SMILES: O=C(N1CCC2(CC1)CCC(=O)N(C2)C1CC1)CCc1n[nH]c(n1)C
• InChI: InChI=1S/C18H27N5O2/c1-13-19-15(21-20-13)4-5-16(24)22-10-8-18(9-11-22)7-6-17(25)23(12-18)14-2-3-14/h14H,2-12H2,1H3,(H,19,20,21)
• InChIKey: GFYBSCSBMGYYQQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-cyclopropyl-9-[3-(5-methyl-1H-1,2,4-triazol-3-yl)propanoyl]-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 2-cyclopropyl-9-[3-(5-methyl-1H-1,2,4-triazol-3-yl)propanoyl]-2,9-diazaspiro[5.5]undecan-3-one
• 别名: 2-cyclopropyl-9-[3-(5-methyl-1H-1,2,4-triazol-3-yl)propanoyl]-2,9-diazaspiro[5.5]undecan-3-one

理论计算性质

JChem

• Acid pKa: 9.131255
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.23503096
• LogD (pH = 7.4): 0.22805604
• Log P: 0.2358278
• 摩尔折射率: 94.8668 cm^3
• 极化性: 35.911873 Å^3
• 极化表面积: 82.19 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: 4
• 质子供体: 1
• Log P: -0.09
• LOG S: -2.95
• 极化表面积: 82.19 Å^2
• 可自由旋转的化学键: 4