9-[(4-ethyl-4H-1,2,4-triazol-3-yl)methyl]-2-(2-phenylethyl)-2,9-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 681121
• 分子式: C22H31N5O
• 平均质量: 381.51444
• 单一同位素质量: 381.25286064
• SMILES: c1(n(cnn1)CC)CN1CCC2(CN(C(=O)CC2)CCc2ccccc2)CC1
• Canonical SMILES: CCn1cnnc1CN1CCC2(CC1)CCC(=O)N(C2)CCc1ccccc1
• InChI: InChI=1S/C22H31N5O/c1-2-26-18-23-24-20(26)16-25-14-11-22(12-15-25)10-8-21(28)27(17-22)13-9-19-6-4-3-5-7-19/h3-7,18H,2,8-17H2,1H3
• InChIKey: UHNOIXDJNUWQKB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 9-[(4-ethyl-4H-1,2,4-triazol-3-yl)methyl]-2-(2-phenylethyl)-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 9-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-2-(2-phenylethyl)-2,9-diazaspiro[5.5]undecan-3-one
• 别名: 9-[(4-ethyl-4H-1,2,4-triazol-3-yl)methyl]-2-(2-phenylethyl)-2,9-diazaspiro[5.5]undecan-3-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.16579883
• LogD (pH = 7.4): 1.228149
• Log P: 1.3870491
• 摩尔折射率: 113.2737 cm^3
• 极化性: 42.833664 Å^3
• 极化表面积: 54.26 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: 2.56
• LOG S: -4.17
• 极化表面积: 54.26 Å^2
• 可自由旋转的化学键: 6