7-methyl-2-[3-(1H-1,2,4-triazol-1-yl)propanoyl]-2,7-diazaspiro[4.5]decan-6-one

• ChemBase编号: 455312
• 分子式: C14H21N5O2
• 平均质量: 291.34884
• 单一同位素质量: 291.16952494
• SMILES: C12(C(=O)N(CCC2)C)CN(C(=O)CCn2ncnc2)CC1
• Canonical SMILES: O=C(N1CCC2(C1)CCCN(C2=O)C)CCn1cncn1
• InChI: InChI=1S/C14H21N5O2/c1-17-6-2-4-14(13(17)21)5-8-18(9-14)12(20)3-7-19-11-15-10-16-19/h10-11H,2-9H2,1H3
• InChIKey: DGMCCWDURDKSLP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-methyl-2-[3-(1H-1,2,4-triazol-1-yl)propanoyl]-2,7-diazaspiro[4.5]decan-6-one
• IUPAC传统名: 7-methyl-2-[3-(1,2,4-triazol-1-yl)propanoyl]-2,7-diazaspiro[4.5]decan-6-one
• 别名: 7-methyl-2-[3-(1H-1,2,4-triazol-1-yl)propanoyl]-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): -0.9783424
• LogD (pH = 7.4): -0.9781022
• Log P: -0.97809917
• 摩尔折射率: 89.148 cm^3
• 极化性: 29.377111 Å^3
• 极化表面积: 71.33 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: -0.97
• LOG S: -1.81
• 极化表面积: 71.33 Å^2
• 可自由旋转的化学键: 3