7-[(4-fluorophenyl)methyl]-2-(4,5,6,7-tetrahydro-2H-indazole-3-carbonyl)-2,7-diazaspiro[4.5]decane

• ChemBase编号: 357909
• 分子式: C23H29FN4O
• 平均质量: 396.5009632
• 单一同位素质量: 396.23253979
• SMILES: c1(C(=O)N2CC3(CN(Cc4ccc(F)cc4)CCC3)CC2)[nH]nc2c1CCCC2
• Canonical SMILES: Fc1ccc(cc1)CN1CCCC2(C1)CCN(C2)C(=O)c1[nH]nc2c1CCCC2
• InChI: InChI=1S/C23H29FN4O/c24-18-8-6-17(7-9-18)14-27-12-3-10-23(15-27)11-13-28(16-23)22(29)21-19-4-1-2-5-20(19)25-26-21/h6-9H,1-5,10-16H2,(H,25,26)
• InChIKey: BWVMZZPYXBQIDQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-[(4-fluorophenyl)methyl]-2-(4,5,6,7-tetrahydro-2H-indazole-3-carbonyl)-2,7-diazaspiro[4.5]decane
• IUPAC传统名: 7-[(4-fluorophenyl)methyl]-2-(4,5,6,7-tetrahydro-2H-indazole-3-carbonyl)-2,7-diazaspiro[4.5]decane
• 别名: 7-(4-fluorobenzyl)-2-(4,5,6,7-tetrahydro-2H-indazol-3-ylcarbonyl)-2,7-diazaspiro[4.5]decane

理论计算性质

JChem

• Acid pKa: 11.333972
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.55018604
• LogD (pH = 7.4): 2.3235018
• Log P: 3.2365508
• 摩尔折射率: 113.1637 cm^3
• 极化性: 42.35155 Å^3
• 极化表面积: 52.23 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: 3
• 质子供体: 1
• Log P: 3.52
• LOG S: -5.16
• 极化表面积: 52.23 Å^2
• 可自由旋转的化学键: 3