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

• ChemBase编号: 859969
• 分子式: C21H32N4O3
• 平均质量: 388.50378
• 单一同位素质量: 388.2474409
• SMILES: c1(c2c(n[nH]1)CCC(C2)C)C(=O)N1CCC2(CN(C(=O)C2)CCCOC)CC1
• Canonical SMILES: COCCCN1CC2(CC1=O)CCN(CC2)C(=O)c1[nH]nc2c1CC(C)CC2
• InChI: InChI=1S/C21H32N4O3/c1-15-4-5-17-16(12-15)19(23-22-17)20(27)24-9-6-21(7-10-24)13-18(26)25(14-21)8-3-11-28-2/h15H,3-14H2,1-2H3,(H,22,23)
• InChIKey: TYPKJHFPGLHUTQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3-methoxypropyl)-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-(3-methoxypropyl)-8-(5-methyl-4,5,6,7-tetrahydro-2H-indazole-3-carbonyl)-2,8-diazaspiro[4.5]decan-3-one
• 别名: 2-(3-methoxypropyl)-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: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.5614693
• LogD (pH = 7.4): 0.5615122
• Log P: 0.56157154
• 摩尔折射率: 108.5717 cm^3
• 极化性: 40.876324 Å^3
• 极化表面积: 78.53 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.71
• LOG S: -2.64
• 极化表面积: 78.53 Å^2
• 可自由旋转的化学键: 5