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

• ChemBase编号: 614958
• 分子式: C22H32N6O
• 平均质量: 396.52908
• 单一同位素质量: 396.26375967
• SMILES: c1(n(cnn1)C(C)C)CN1CCC2(CN(C(=O)CC2)CCc2ncccc2)CC1
• Canonical SMILES: O=C1CCC2(CN1CCc1ccccn1)CCN(CC2)Cc1nncn1C(C)C
• InChI: InChI=1S/C22H32N6O/c1-18(2)28-17-24-25-20(28)15-26-13-9-22(10-14-26)8-6-21(29)27(16-22)12-7-19-5-3-4-11-23-19/h3-5,11,17-18H,6-10,12-16H2,1-2H3
• InChIKey: CLHLWVXUKQLMDP-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-[2-(pyridin-2-yl)ethyl]-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 9-[(4-isopropyl-1,2,4-triazol-3-yl)methyl]-2-[2-(pyridin-2-yl)ethyl]-2,9-diazaspiro[5.5]undecan-3-one
• 别名: 9-[(4-isopropyl-4H-1,2,4-triazol-3-yl)methyl]-2-(2-pyridin-2-ylethyl)-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): -1.0349772
• LogD (pH = 7.4): 0.43833932
• Log P: 0.61577505
• 摩尔折射率: 114.9578 cm^3
• 极化性: 43.776787 Å^3
• 极化表面积: 67.15 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: 5
• 质子供体: 0
• Log P: 1.41
• LOG S: -2.0
• 极化表面积: 67.15 Å^2
• 可自由旋转的化学键: 6