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

• ChemBase编号: 694634
• 分子式: C21H30N6O
• 平均质量: 382.5025
• 单一同位素质量: 382.24810961
• SMILES: c1(n(cnn1)C(C)C)CN1CCC2(CN(C(=O)CC2)Cc2ncccc2)CC1
• Canonical SMILES: O=C1CCC2(CN1Cc1ccccn1)CCN(CC2)Cc1nncn1C(C)C
• InChI: InChI=1S/C21H30N6O/c1-17(2)27-16-23-24-19(27)14-25-11-8-21(9-12-25)7-6-20(28)26(15-21)13-18-5-3-4-10-22-18/h3-5,10,16-17H,6-9,11-15H2,1-2H3
• InChIKey: IBHRHEINKQPBGX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -1.2457032
• LogD (pH = 7.4): 0.20168355
• Log P: 0.37876233
• 摩尔折射率: 110.2584 cm^3
• 极化性: 41.934795 Å^3
• 极化表面积: 67.15 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 0.87
• LOG S: -1.43
• 极化表面积: 67.15 Å^2
• 可自由旋转的化学键: 5