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

• ChemBase编号: 505475
• 分子式: C17H27N5O
• 平均质量: 317.42918
• 单一同位素质量: 317.22156051
• SMILES: C12(C(=O)N(CC3CCC3)CCC2)CN(Cc2n(cnn2)C)CC1
• Canonical SMILES: Cn1cnnc1CN1CCC2(C1)CCCN(C2=O)CC1CCC1
• InChI: InChI=1S/C17H27N5O/c1-20-13-18-19-15(20)11-21-9-7-17(12-21)6-3-8-22(16(17)23)10-14-4-2-5-14/h13-14H,2-12H2,1H3
• InChIKey: XKFWCZWALINXQJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-(cyclobutylmethyl)-2-[(4-methyl-4H-1,2,4-triazol-3-yl)methyl]-2,7-diazaspiro[4.5]decan-6-one
• IUPAC传统名: 7-(cyclobutylmethyl)-2-[(4-methyl-1,2,4-triazol-3-yl)methyl]-2,7-diazaspiro[4.5]decan-6-one
• 别名: 7-(cyclobutylmethyl)-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): -1.8071146
• LogD (pH = 7.4): -0.122278154
• Log P: 0.30961838
• 摩尔折射率: 91.1513 cm^3
• 极化性: 34.361946 Å^3
• 极化表面积: 54.26 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.34
• LOG S: -2.66
• 极化表面积: 54.26 Å^2
• 可自由旋转的化学键: 4