4-[(3-cyclohexyl-1H-pyrazol-4-yl)methyl]-1-methyl-1,4,9-triazaspiro[5.6]dodecan-10-one

• ChemBase编号: 441321
• 分子式: C20H33N5O
• 平均质量: 359.50892
• 单一同位素质量: 359.2685107
• SMILES: c1(c(n[nH]c1)C1CCCCC1)CN1CC2(N(CC1)C)CCC(=O)NCC2
• Canonical SMILES: O=C1NCCC2(CC1)CN(CCN2C)Cc1c[nH]nc1C1CCCCC1
• InChI: InChI=1S/C20H33N5O/c1-24-11-12-25(15-20(24)8-7-18(26)21-10-9-20)14-17-13-22-23-19(17)16-5-3-2-4-6-16/h13,16H,2-12,14-15H2,1H3,(H,21,26)(H,22,23)
• InChIKey: ANRMGHWCOULHRX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(3-cyclohexyl-1H-pyrazol-4-yl)methyl]-1-methyl-1,4,9-triazaspiro[5.6]dodecan-10-one
• IUPAC传统名: 4-[(3-cyclohexyl-1H-pyrazol-4-yl)methyl]-1-methyl-1,4,9-triazaspiro[5.6]dodecan-10-one
• 别名: 4-[(3-cyclohexyl-1H-pyrazol-4-yl)methyl]-1-methyl-1,4,9-triazaspiro[5.6]dodecan-10-one

理论计算性质

JChem

• Acid pKa: 14.223398
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.5919735
• LogD (pH = 7.4): 0.010211142
• Log P: 1.6031798
• 摩尔折射率: 104.846 cm^3
• 极化性: 40.43347 Å^3
• 极化表面积: 64.26 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 0.84
• LOG S: -2.54
• 极化表面积: 64.26 Å^2
• 可自由旋转的化学键: 3