2-{1H,4H,5H,6H-cyclopenta[c]pyrazole-3-carbonyl}-7-[(3-methoxyphenyl)methyl]-2,7-diazaspiro[4.5]decane

• ChemBase编号: 641764
• 分子式: C23H30N4O2
• 平均质量: 394.5099
• 单一同位素质量: 394.23687622
• SMILES: c1(n[nH]c2c1CCC2)C(=O)N1CC2(CN(Cc3cc(OC)ccc3)CCC2)CC1
• Canonical SMILES: COc1cccc(c1)CN1CCCC2(C1)CCN(C2)C(=O)c1n[nH]c2c1CCC2
• InChI: InChI=1S/C23H30N4O2/c1-29-18-6-2-5-17(13-18)14-26-11-4-9-23(15-26)10-12-27(16-23)22(28)21-19-7-3-8-20(19)24-25-21/h2,5-6,13H,3-4,7-12,14-16H2,1H3,(H,24,25)
• InChIKey: DPBYMTNSAYHONY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{1H,4H,5H,6H-cyclopenta[c]pyrazole-3-carbonyl}-7-[(3-methoxyphenyl)methyl]-2,7-diazaspiro[4.5]decane
• IUPAC传统名: 2-{1H,4H,5H,6H-cyclopenta[c]pyrazole-3-carbonyl}-7-[(3-methoxyphenyl)methyl]-2,7-diazaspiro[4.5]decane
• 别名: 7-(3-methoxybenzyl)-2-(1,4,5,6-tetrahydrocyclopenta[c]pyrazol-3-ylcarbonyl)-2,7-diazaspiro[4.5]decane

理论计算性质

JChem

• Acid pKa: 13.945372
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.006741382
• LogD (pH = 7.4): 1.7486311
• Log P: 2.847636
• 摩尔折射率: 115.0153 cm^3
• 极化性: 43.370037 Å^3
• 极化表面积: 61.46 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: 1
• Log P: 2.74
• LOG S: -4.79
• 极化表面积: 61.46 Å^2
• 可自由旋转的化学键: 3