2-butyl-8-(4,5,6,7-tetrahydro-1H-indazole-3-carbonyl)-2,8-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 691195
• 分子式: C21H32N4O2
• 平均质量: 372.50438
• 单一同位素质量: 372.25252628
• SMILES: c1(n[nH]c2c1CCCC2)C(=O)N1CC2(CN(C(=O)CC2)CCCC)CCC1
• Canonical SMILES: CCCCN1CC2(CCCN(C2)C(=O)c2n[nH]c3c2CCCC3)CCC1=O
• InChI: InChI=1S/C21H32N4O2/c1-2-3-12-24-14-21(11-9-18(24)26)10-6-13-25(15-21)20(27)19-16-7-4-5-8-17(16)22-23-19/h2-15H2,1H3,(H,22,23)
• InChIKey: CWEYAQIIYSVPKK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-butyl-8-(4,5,6,7-tetrahydro-1H-indazole-3-carbonyl)-2,8-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 2-butyl-8-(4,5,6,7-tetrahydro-1H-indazole-3-carbonyl)-2,8-diazaspiro[5.5]undecan-3-one
• 别名: 2-butyl-8-(4,5,6,7-tetrahydro-1H-indazol-3-ylcarbonyl)-2,8-diazaspiro[5.5]undecan-3-one

理论计算性质

JChem

• Acid pKa: 13.959711
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.541966
• LogD (pH = 7.4): 2.54197
• Log P: 2.5419703
• 摩尔折射率: 106.6406 cm^3
• 极化性: 40.16483 Å^3
• 极化表面积: 69.3 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: 3
• 质子供体: 1
• Log P: 1.94
• LOG S: -3.57
• 极化表面积: 69.3 Å^2
• 可自由旋转的化学键: 4