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

• ChemBase编号: 468387
• 分子式: C19H28N4O2
• 平均质量: 344.45122
• 单一同位素质量: 344.22122616
• SMILES: c1(c2c(n[nH]1)CCC(C2)C)C(=O)N1CCC2(CN(C(=O)C2)CC)CC1
• Canonical SMILES: CCN1CC2(CC1=O)CCN(CC2)C(=O)c1[nH]nc2c1CC(C)CC2
• InChI: InChI=1S/C19H28N4O2/c1-3-22-12-19(11-16(22)24)6-8-23(9-7-19)18(25)17-14-10-13(2)4-5-15(14)20-21-17/h13H,3-12H2,1-2H3,(H,20,21)
• InChIKey: LRSULJPAHWBZNK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-ethyl-8-(5-methyl-4,5,6,7-tetrahydro-2H-indazole-3-carbonyl)-2,8-diazaspiro[4.5]decan-3-one
• IUPAC传统名: 2-ethyl-8-(5-methyl-4,5,6,7-tetrahydro-2H-indazole-3-carbonyl)-2,8-diazaspiro[4.5]decan-3-one
• 别名: 2-ethyl-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: 11.263054
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.90529317
• LogD (pH = 7.4): 0.9053359
• Log P: 0.90539527
• 摩尔折射率: 97.4114 cm^3
• 极化性: 36.488167 Å^3
• 极化表面积: 69.3 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.02
• LOG S: -2.58
• 极化表面积: 69.3 Å^2
• 可自由旋转的化学键: 2