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

• ChemBase编号: 754991
• 分子式: C19H30N4O
• 平均质量: 330.4677
• 单一同位素质量: 330.2419616
• SMILES: C12(C(=O)N(CCC2)C)CN(Cc2c(n[nH]c2)C2CCCCC2)CC1
• Canonical SMILES: CN1CCCC2(C1=O)CCN(C2)Cc1c[nH]nc1C1CCCCC1
• InChI: InChI=1S/C19H30N4O/c1-22-10-5-8-19(18(22)24)9-11-23(14-19)13-16-12-20-21-17(16)15-6-3-2-4-7-15/h12,15H,2-11,13-14H2,1H3,(H,20,21)
• InChIKey: ASIQNWSEMQAWKR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.783408
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.8770836
• LogD (pH = 7.4): 0.60705906
• Log P: 2.415608
• 摩尔折射率: 96.6947 cm^3
• 极化性: 37.064793 Å^3
• 极化表面积: 52.23 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: 3
• 质子供体: 1
• Log P: 2.49
• LOG S: -3.74
• 极化表面积: 52.23 Å^2
• 可自由旋转的化学键: 3