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

• ChemBase编号: 525261
• 分子式: C15H25N5O
• 平均质量: 291.3919
• 单一同位素质量: 291.20591045
• SMILES: C1(=O)C2(CN(Cc3n(cnn3)C)CC2)CCCN1C(C)C
• Canonical SMILES: CC(N1CCCC2(C1=O)CCN(C2)Cc1nncn1C)C
• InChI: InChI=1S/C15H25N5O/c1-12(2)20-7-4-5-15(14(20)21)6-8-19(10-15)9-13-17-16-11-18(13)3/h11-12H,4-10H2,1-3H3
• InChIKey: CFLIMMSPWQGNIP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(4-methyl-4H-1,2,4-triazol-3-yl)methyl]-7-(propan-2-yl)-2,7-diazaspiro[4.5]decan-6-one
• IUPAC传统名: 7-isopropyl-2-[(4-methyl-1,2,4-triazol-3-yl)methyl]-2,7-diazaspiro[4.5]decan-6-one
• 别名: 7-isopropyl-2-[(4-methyl-4H-1,2,4-triazol-3-yl)methyl]-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): -2.2018647
• LogD (pH = 7.4): -0.5373657
• Log P: -0.14214456
• 摩尔折射率: 83.7757 cm^3
• 极化性: 31.409267 Å^3
• 极化表面积: 54.26 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: 0.75
• LOG S: -1.97
• 极化表面积: 54.26 Å^2
• 可自由旋转的化学键: 3