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

• ChemBase编号: 694463
• 分子式: C20H31N5O2
• 平均质量: 373.49244
• 单一同位素质量: 373.24777526
• SMILES: N1(C(=O)CCC2(C1)CCN(C(=O)CCCn1ncnc1)CC2)C1CCCC1
• Canonical SMILES: O=C(N1CCC2(CC1)CCC(=O)N(C2)C1CCCC1)CCCn1cncn1
• InChI: InChI=1S/C20H31N5O2/c26-18(6-3-11-24-16-21-15-22-24)23-12-9-20(10-13-23)8-7-19(27)25(14-20)17-4-1-2-5-17/h15-17H,1-14H2
• InChIKey: DJIHXIXOAFJYDR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-cyclopentyl-9-[4-(1H-1,2,4-triazol-1-yl)butanoyl]-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 2-cyclopentyl-9-[4-(1,2,4-triazol-1-yl)butanoyl]-2,9-diazaspiro[5.5]undecan-3-one
• 别名: 2-cyclopentyl-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): 0.5976522
• LogD (pH = 7.4): 0.5978951
• Log P: 0.5978982
• 摩尔折射率: 114.8654 cm^3
• 极化性: 39.658794 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: 0.87
• LOG S: -2.67
• 极化表面积: 71.33 Å^2
• 可自由旋转的化学键: 5