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

• ChemBase编号: 824990
• 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)CCCn1ncnc1)CC2)C1CC1
• Canonical SMILES: O=C(N1CCC2(CC1)CCC(=O)N(C2)C1CC1)CCCn1cncn1
• InChI: InChI=1S/C18H27N5O2/c24-16(2-1-9-22-14-19-13-20-22)21-10-7-18(8-11-21)6-5-17(25)23(12-18)15-3-4-15/h13-15H,1-12H2
• InChIKey: FKDCSYKRDXIOMU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-cyclopropyl-9-[4-(1H-1,2,4-triazol-1-yl)butanoyl]-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 2-cyclopropyl-9-[4-(1,2,4-triazol-1-yl)butanoyl]-2,9-diazaspiro[5.5]undecan-3-one
• 别名: 2-cyclopropyl-9-[4-(1H-1,2,4-triazol-1-yl)butanoyl]-2,9-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): -0.29148465
• LogD (pH = 7.4): -0.2912422
• Log P: -0.2912391
• 摩尔折射率: 105.6634 cm^3
• 极化性: 35.989025 Å^3
• 极化表面积: 71.33 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: 4
• 质子供体: 0
• Log P: -0.26
• LOG S: -2.81
• 极化表面积: 71.33 Å^2
• 可自由旋转的化学键: 5