2-(3-methoxypropyl)-9-(5-methyl-4,5,6,7-tetrahydro-2H-indazole-3-carbonyl)-2,9-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 621994
• 分子式: C22H34N4O3
• 平均质量: 402.53036
• 单一同位素质量: 402.26309097
• SMILES: c1(c2c(n[nH]1)CCC(C2)C)C(=O)N1CCC2(CN(C(=O)CC2)CCCOC)CC1
• Canonical SMILES: COCCCN1CC2(CCN(CC2)C(=O)c2[nH]nc3c2CC(C)CC3)CCC1=O
• InChI: InChI=1S/C22H34N4O3/c1-16-4-5-18-17(14-16)20(24-23-18)21(28)25-11-8-22(9-12-25)7-6-19(27)26(15-22)10-3-13-29-2/h16H,3-15H2,1-2H3,(H,23,24)
• InChIKey: FUGZFZDGHPAUOR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3-methoxypropyl)-9-(5-methyl-4,5,6,7-tetrahydro-2H-indazole-3-carbonyl)-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 2-(3-methoxypropyl)-9-(5-methyl-4,5,6,7-tetrahydro-2H-indazole-3-carbonyl)-2,9-diazaspiro[5.5]undecan-3-one
• 别名: 2-(3-methoxypropyl)-9-[(5-methyl-4,5,6,7-tetrahydro-2H-indazol-3-yl)carbonyl]-2,9-diazaspiro[5.5]undecan-3-one

理论计算性质

JChem

• Acid pKa: 11.263055
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.0060381
• LogD (pH = 7.4): 1.0060809
• Log P: 1.0061402
• 摩尔折射率: 113.1727 cm^3
• 极化性: 42.711456 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: 0.94
• LOG S: -2.94
• 极化表面积: 78.53 Å^2
• 可自由旋转的化学键: 5