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

• ChemBase编号: 862413
• 分子式: C20H33N5O
• 平均质量: 359.50892
• 单一同位素质量: 359.2685107
• SMILES: c1(n(cnn1)C(C)C)CN1CCC2(CN(C(=O)CC2)C2CCCC2)CC1
• Canonical SMILES: O=C1CCC2(CN1C1CCCC1)CCN(CC2)Cc1nncn1C(C)C
• InChI: InChI=1S/C20H33N5O/c1-16(2)25-15-21-22-18(25)13-23-11-9-20(10-12-23)8-7-19(26)24(14-20)17-5-3-4-6-17/h15-17H,3-14H2,1-2H3
• InChIKey: LLKJVZQPHHSDDI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-cyclopentyl-9-{[4-(propan-2-yl)-4H-1,2,4-triazol-3-yl]methyl}-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 2-cyclopentyl-9-[(4-isopropyl-1,2,4-triazol-3-yl)methyl]-2,9-diazaspiro[5.5]undecan-3-one
• 别名: 2-cyclopentyl-9-[(4-isopropyl-4H-1,2,4-triazol-3-yl)methyl]-2,9-diazaspiro[5.5]undecan-3-one

理论计算性质

JChem

• LogD (pH = 5.5): -0.4615883
• LogD (pH = 7.4): 0.96834034
• Log P: 1.1451916
• 摩尔折射率: 104.7381 cm^3
• 极化性: 39.878994 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
• 质子受体: 4
• 质子供体: 0

Provided by Chembridge

• Log P: 2.21
• LOG S: -3.71
• 极化表面积: 54.26 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 4
• 质子供体: 0