2-(3-hydroxypropyl)-9-(4,5,6,7-tetrahydro-1H-indazole-3-carbonyl)-2,9-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 494055
• 分子式: C20H30N4O3
• 平均质量: 374.4772
• 单一同位素质量: 374.23179084
• SMILES: c1(n[nH]c2c1CCCC2)C(=O)N1CCC2(CN(C(=O)CC2)CCCO)CC1
• Canonical SMILES: OCCCN1CC2(CCN(CC2)C(=O)c2n[nH]c3c2CCCC3)CCC1=O
• InChI: InChI=1S/C20H30N4O3/c25-13-3-10-24-14-20(7-6-17(24)26)8-11-23(12-9-20)19(27)18-15-4-1-2-5-16(15)21-22-18/h25H,1-14H2,(H,21,22)
• InChIKey: SOAAOHMWLUGIAK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3-hydroxypropyl)-9-(4,5,6,7-tetrahydro-1H-indazole-3-carbonyl)-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 2-(3-hydroxypropyl)-9-(4,5,6,7-tetrahydro-1H-indazole-3-carbonyl)-2,9-diazaspiro[5.5]undecan-3-one
• 别名: 2-(3-hydroxypropyl)-9-(4,5,6,7-tetrahydro-1H-indazol-3-ylcarbonyl)-2,9-diazaspiro[5.5]undecan-3-one

理论计算性质

JChem

• Acid pKa: 13.957584
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.43201724
• LogD (pH = 7.4): 0.43202132
• Log P: 0.4320215
• 摩尔折射率: 104.0787 cm^3
• 极化性: 38.975166 Å^3
• 极化表面积: 89.53 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: -0.19
• LOG S: -3.08
• 极化表面积: 89.53 Å^2
• 可自由旋转的化学键: 4