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

• ChemBase编号: 349123
• 分子式: C20H30N4O3
• 平均质量: 374.4772
• 单一同位素质量: 374.23179084
• SMILES: c1(c2c(n[nH]1)CCC(C2)C)C(=O)N1CCC2(CN(C(=O)CC2)CCO)CC1
• Canonical SMILES: OCCN1CC2(CCN(CC2)C(=O)c2[nH]nc3c2CC(C)CC3)CCC1=O
• InChI: InChI=1S/C20H30N4O3/c1-14-2-3-16-15(12-14)18(22-21-16)19(27)23-8-6-20(7-9-23)5-4-17(26)24(13-20)10-11-25/h14,25H,2-13H2,1H3,(H,21,22)
• InChIKey: FIUZFEIWIXUTFC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-hydroxyethyl)-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-(2-hydroxyethyl)-9-(5-methyl-4,5,6,7-tetrahydro-2H-indazole-3-carbonyl)-2,9-diazaspiro[5.5]undecan-3-one
• 别名: 2-(2-hydroxyethyl)-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: 11.263034
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.30295196
• LogD (pH = 7.4): 0.3029946
• Log P: 0.30305395
• 摩尔折射率: 103.5561 cm^3
• 极化性: 38.971825 Å^3
• 极化表面积: 89.53 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: 4
• 质子供体: 2
• Log P: 0.08
• LOG S: -3.31
• 极化表面积: 89.53 Å^2
• 可自由旋转的化学键: 3