7-(2,2-dimethylpropyl)-2-(5-methyl-1H-indazole-3-carbonyl)-2,7-diazaspiro[4.5]decan-6-one

• ChemBase编号: 860198
• 分子式: C22H30N4O2
• 平均质量: 382.4992
• 单一同位素质量: 382.23687622
• SMILES: c1(n[nH]c2c1cc(cc2)C)C(=O)N1CC2(C(=O)N(CC(C)(C)C)CCC2)CC1
• Canonical SMILES: Cc1ccc2c(c1)c(n[nH]2)C(=O)N1CCC2(C1)CCCN(C2=O)CC(C)(C)C
• InChI: InChI=1S/C22H30N4O2/c1-15-6-7-17-16(12-15)18(24-23-17)19(27)25-11-9-22(14-25)8-5-10-26(20(22)28)13-21(2,3)4/h6-7,12H,5,8-11,13-14H2,1-4H3,(H,23,24)
• InChIKey: PFVXSJOEIJRCKC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-(2,2-dimethylpropyl)-2-(5-methyl-1H-indazole-3-carbonyl)-2,7-diazaspiro[4.5]decan-6-one
• IUPAC传统名: 7-(2,2-dimethylpropyl)-2-(5-methyl-1H-indazole-3-carbonyl)-2,7-diazaspiro[4.5]decan-6-one
• 别名: 7-(2,2-dimethylpropyl)-2-[(5-methyl-1H-indazol-3-yl)carbonyl]-2,7-diazaspiro[4.5]decan-6-one

理论计算性质

JChem

• Acid pKa: 10.388369
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.0677764
• LogD (pH = 7.4): 3.06735
• Log P: 3.0677848
• 摩尔折射率: 110.3693 cm^3
• 极化性: 42.938354 Å^3
• 极化表面积: 69.3 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: 2.13
• LOG S: -3.81
• 极化表面积: 69.3 Å^2
• 可自由旋转的化学键: 3