1-{7-[(5-cyclopropyl-1-methyl-1H-pyrazol-4-yl)methyl]-2,7-diazaspiro[4.5]decan-2-yl}-4-methylpentan-1-one

• ChemBase编号: 361620
• 分子式: C22H36N4O
• 平均质量: 372.54744
• 单一同位素质量: 372.28891179
• SMILES: c1(c(n(nc1)C)C1CC1)CN1CC2(CN(C(=O)CCC(C)C)CC2)CCC1
• Canonical SMILES: CC(CCC(=O)N1CCC2(C1)CCCN(C2)Cc1cnn(c1C1CC1)C)C
• InChI: InChI=1S/C22H36N4O/c1-17(2)5-8-20(27)26-12-10-22(16-26)9-4-11-25(15-22)14-19-13-23-24(3)21(19)18-6-7-18/h13,17-18H,4-12,14-16H2,1-3H3
• InChIKey: MAXHSWPITJJILH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{7-[(5-cyclopropyl-1-methyl-1H-pyrazol-4-yl)methyl]-2,7-diazaspiro[4.5]decan-2-yl}-4-methylpentan-1-one
• IUPAC传统名: 1-{7-[(5-cyclopropyl-1-methylpyrazol-4-yl)methyl]-2,7-diazaspiro[4.5]decan-2-yl}-4-methylpentan-1-one
• 别名: 7-[(5-cyclopropyl-1-methyl-1H-pyrazol-4-yl)methyl]-2-(4-methylpentanoyl)-2,7-diazaspiro[4.5]decane

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.23390333
• LogD (pH = 7.4): 1.522105
• Log P: 2.6172023
• 摩尔折射率: 121.2775 cm^3
• 极化性: 42.510612 Å^3
• 极化表面积: 41.37 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: 3
• 质子供体: 0
• Log P: 2.85
• LOG S: -4.35
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 6