8-(5-methyl-4,5,6,7-tetrahydro-2H-indazole-3-carbonyl)-2-(3-methylbut-2-en-1-yl)-2,8-diazaspiro[4.5]decan-3-one

• ChemBase编号: 823938
• 分子式: C22H32N4O2
• 平均质量: 384.51508
• 单一同位素质量: 384.25252628
• SMILES: c1(c2c(n[nH]1)CCC(C2)C)C(=O)N1CCC2(CN(C(=O)C2)CC=C(C)C)CC1
• Canonical SMILES: CC1CCc2c(C1)c([nH]n2)C(=O)N1CCC2(CC1)CC(=O)N(C2)CC=C(C)C
• InChI: InChI=1S/C22H32N4O2/c1-15(2)6-9-26-14-22(13-19(26)27)7-10-25(11-8-22)21(28)20-17-12-16(3)4-5-18(17)23-24-20/h6,16H,4-5,7-14H2,1-3H3,(H,23,24)
• InChIKey: ZXRFLGDPNOPALQ-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-(3-methylbut-2-en-1-yl)-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-(3-methylbut-2-en-1-yl)-2,8-diazaspiro[4.5]decan-3-one
• 别名: 2-(3-methylbut-2-en-1-yl)-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): 1.9097311
• LogD (pH = 7.4): 1.9097741
• Log P: 1.9098334
• 摩尔折射率: 111.781 cm^3
• 极化性: 41.75542 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: 2.39
• LOG S: -4.04
• 极化表面积: 69.3 Å^2
• 可自由旋转的化学键: 3