7-(cyclopropylmethyl)-2-[4-(1H-1,2,4-triazol-1-yl)butanoyl]-2,7-diazaspiro[4.5]decan-6-one

• ChemBase编号: 480418
• 分子式: C18H27N5O2
• 平均质量: 345.43928
• 单一同位素质量: 345.21647513
• SMILES: C12(C(=O)N(CC3CC3)CCC2)CN(C(=O)CCCn2ncnc2)CC1
• Canonical SMILES: O=C(N1CCC2(C1)CCCN(C2=O)CC1CC1)CCCn1cncn1
• InChI: InChI=1S/C18H27N5O2/c24-16(3-1-9-23-14-19-13-20-23)22-10-7-18(12-22)6-2-8-21(17(18)25)11-15-4-5-15/h13-15H,1-12H2
• InChIKey: XLYGLAUTUUMBSF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-(cyclopropylmethyl)-2-[4-(1H-1,2,4-triazol-1-yl)butanoyl]-2,7-diazaspiro[4.5]decan-6-one
• IUPAC传统名: 7-(cyclopropylmethyl)-2-[4-(1,2,4-triazol-1-yl)butanoyl]-2,7-diazaspiro[4.5]decan-6-one
• 别名: 7-(cyclopropylmethyl)-2-[4-(1H-1,2,4-triazol-1-yl)butanoyl]-2,7-diazaspiro[4.5]decan-6-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.09089274
• LogD (pH = 7.4): 0.09113621
• Log P: 0.09113932
• 摩尔折射率: 105.845 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: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 0.14
• LOG S: -3.15
• 极化表面积: 71.33 Å^2
• 可自由旋转的化学键: 6