9-{1H,4H,5H,6H-cyclopenta[c]pyrazole-3-carbonyl}-2-(3-methoxypropyl)-2,9-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 356225
• 分子式: C20H30N4O3
• 平均质量: 374.4772
• 单一同位素质量: 374.23179084
• SMILES: c1(n[nH]c2c1CCC2)C(=O)N1CCC2(CN(C(=O)CC2)CCCOC)CC1
• Canonical SMILES: COCCCN1CC2(CCN(CC2)C(=O)c2n[nH]c3c2CCC3)CCC1=O
• InChI: InChI=1S/C20H30N4O3/c1-27-13-3-10-24-14-20(7-6-17(24)25)8-11-23(12-9-20)19(26)18-15-4-2-5-16(15)21-22-18/h2-14H2,1H3,(H,21,22)
• InChIKey: ZQSLINKNDPUSFK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 9-{1H,4H,5H,6H-cyclopenta[c]pyrazole-3-carbonyl}-2-(3-methoxypropyl)-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 9-{1H,4H,5H,6H-cyclopenta[c]pyrazole-3-carbonyl}-2-(3-methoxypropyl)-2,9-diazaspiro[5.5]undecan-3-one
• 别名: 2-(3-methoxypropyl)-9-(1,4,5,6-tetrahydrocyclopenta[c]pyrazol-3-ylcarbonyl)-2,9-diazaspiro[5.5]undecan-3-one

理论计算性质

JChem

• Acid pKa: 13.947957
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.6305751
• LogD (pH = 7.4): 0.6305792
• Log P: 0.63057935
• 摩尔折射率: 104.2289 cm^3
• 极化性: 39.045456 Å^3
• 极化表面积: 78.53 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: -0.12
• LOG S: -3.14
• 极化表面积: 78.53 Å^2
• 可自由旋转的化学键: 5