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

• ChemBase编号: 448254
• 分子式: C14H23N5O
• 平均质量: 277.36532
• 单一同位素质量: 277.19026038
• SMILES: c1(n(c(nn1)C)C)CN1CC2(C(=O)N(CCC2)C)CC1
• Canonical SMILES: CN1CCCC2(C1=O)CCN(C2)Cc1nnc(n1C)C
• InChI: InChI=1S/C14H23N5O/c1-11-15-16-12(18(11)3)9-19-8-6-14(10-19)5-4-7-17(2)13(14)20/h4-10H2,1-3H3
• InChIKey: YRLFVRABGWYLFC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(dimethyl-4H-1,2,4-triazol-3-yl)methyl]-7-methyl-2,7-diazaspiro[4.5]decan-6-one
• IUPAC传统名: 2-[(dimethyl-1,2,4-triazol-3-yl)methyl]-7-methyl-2,7-diazaspiro[4.5]decan-6-one
• 别名: 2-[(4,5-dimethyl-4H-1,2,4-triazol-3-yl)methyl]-7-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): -3.0634952
• LogD (pH = 7.4): -1.3340334
• Log P: -0.7924628
• 摩尔折射率: 79.049 cm^3
• 极化性: 29.49645 Å^3
• 极化表面积: 54.26 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 0.13
• LOG S: -2.64
• 极化表面积: 54.26 Å^2
• 可自由旋转的化学键: 2