7-cyclohexyl-2-{[4-(propan-2-yl)-4H-1,2,4-triazol-3-yl]methyl}-2,7-diazaspiro[4.5]decan-6-one

• ChemBase编号: 454517
• 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)CN1CC2(C(=O)N(C3CCCCC3)CCC2)CC1
• Canonical SMILES: O=C1N(CCCC21CCN(C2)Cc1nncn1C(C)C)C1CCCCC1
• InChI: InChI=1S/C20H33N5O/c1-16(2)25-15-21-22-18(25)13-23-12-10-20(14-23)9-6-11-24(19(20)26)17-7-4-3-5-8-17/h15-17H,3-14H2,1-2H3
• InChIKey: PIQAEGBCZHGZIF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-cyclohexyl-2-{[4-(propan-2-yl)-4H-1,2,4-triazol-3-yl]methyl}-2,7-diazaspiro[4.5]decan-6-one
• IUPAC传统名: 7-cyclohexyl-2-[(4-isopropyl-1,2,4-triazol-3-yl)methyl]-2,7-diazaspiro[4.5]decan-6-one
• 别名: 7-cyclohexyl-2-[(4-isopropyl-4H-1,2,4-triazol-3-yl)methyl]-2,7-diazaspiro[4.5]decan-6-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.5176581
• LogD (pH = 7.4): 1.185733
• Log P: 1.657126
• 摩尔折射率: 104.7899 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

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.81
• LOG S: -4.22
• 极化表面积: 54.26 Å^2
• 可自由旋转的化学键: 4