2-(cyclopropylmethyl)-8-[4-(1H-1,2,4-triazol-1-yl)butanoyl]-2,8-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 709785
• 分子式: C19H29N5O2
• 平均质量: 359.46586
• 单一同位素质量: 359.23212519
• SMILES: N1(C(=O)CCC2(C1)CN(C(=O)CCCn1ncnc1)CCC2)CC1CC1
• Canonical SMILES: O=C(N1CCCC2(C1)CCC(=O)N(C2)CC1CC1)CCCn1cncn1
• InChI: InChI=1S/C19H29N5O2/c25-17(3-1-10-24-15-20-14-21-24)22-9-2-7-19(12-22)8-6-18(26)23(13-19)11-16-4-5-16/h14-16H,1-13H2
• InChIKey: PYCILJYYWIUCNZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(cyclopropylmethyl)-8-[4-(1H-1,2,4-triazol-1-yl)butanoyl]-2,8-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 2-(cyclopropylmethyl)-8-[4-(1,2,4-triazol-1-yl)butanoyl]-2,8-diazaspiro[5.5]undecan-3-one
• 别名: 2-(cyclopropylmethyl)-8-[4-(1H-1,2,4-triazol-1-yl)butanoyl]-2,8-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): 0.17943504
• LogD (pH = 7.4): 0.17967798
• Log P: 0.17968108
• 摩尔折射率: 110.2402 cm^3
• 极化性: 37.82341 Å^3
• 极化表面积: 71.33 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: 4
• 质子供体: 0
• Log P: 0.4
• LOG S: -2.16
• 极化表面积: 71.33 Å^2
• 可自由旋转的化学键: 6