8-(5-methyl-4,5,6,7-tetrahydro-2H-indazole-3-carbonyl)-2,8-diazaspiro[4.5]decan-3-one

• ChemBase编号: 767725
• 分子式: C17H24N4O2
• 平均质量: 316.39806
• 单一同位素质量: 316.18992603
• SMILES: c1(c2c(n[nH]1)CCC(C2)C)C(=O)N1CCC2(CC(=O)NC2)CC1
• Canonical SMILES: CC1CCc2c(C1)c([nH]n2)C(=O)N1CCC2(CC1)CNC(=O)C2
• InChI: InChI=1S/C17H24N4O2/c1-11-2-3-13-12(8-11)15(20-19-13)16(23)21-6-4-17(5-7-21)9-14(22)18-10-17/h11H,2-10H2,1H3,(H,18,22)(H,19,20)
• InChIKey: ZCMLVGYBPFYTSX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-(5-methyl-4,5,6,7-tetrahydro-2H-indazole-3-carbonyl)-2,8-diazaspiro[4.5]decan-3-one
• IUPAC传统名: 8-(5-methyl-4,5,6,7-tetrahydro-2H-indazole-3-carbonyl)-2,8-diazaspiro[4.5]decan-3-one
• 别名: 8-[(5-methyl-4,5,6,7-tetrahydro-2H-indazol-3-yl)carbonyl]-2,8-diazaspiro[4.5]decan-3-one

理论计算性质

JChem

• Acid pKa: 11.262127
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.3248093
• LogD (pH = 7.4): 0.32485178
• Log P: 0.32491124
• 摩尔折射率: 87.7661 cm^3
• 极化性: 32.818813 Å^3
• 极化表面积: 78.09 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: -0.57
• LOG S: -2.33
• 极化表面积: 78.09 Å^2
• 可自由旋转的化学键: 1