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

• ChemBase编号: 397413
• 分子式: C19H31N5O
• 平均质量: 345.48234
• 单一同位素质量: 345.25286064
• SMILES: c1(n(cnn1)CC)CN1CCC2(CN(C(=O)CC2)C2CCCC2)CC1
• Canonical SMILES: CCn1cnnc1CN1CCC2(CC1)CCC(=O)N(C2)C1CCCC1
• InChI: InChI=1S/C19H31N5O/c1-2-23-15-20-21-17(23)13-22-11-9-19(10-12-22)8-7-18(25)24(14-19)16-5-3-4-6-16/h15-16H,2-14H2,1H3
• InChIKey: CPRITHURHZMLJE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-cyclopentyl-9-[(4-ethyl-4H-1,2,4-triazol-3-yl)methyl]-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 2-cyclopentyl-9-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-2,9-diazaspiro[5.5]undecan-3-one
• 别名: 2-cyclopentyl-9-[(4-ethyl-4H-1,2,4-triazol-3-yl)methyl]-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): -0.82423174
• LogD (pH = 7.4): 0.56971663
• Log P: 0.7286166
• 摩尔折射率: 100.3193 cm^3
• 极化性: 38.03937 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: 1.86
• LOG S: -3.31
• 极化表面积: 54.26 Å^2
• 可自由旋转的化学键: 4