2-{1H,4H,5H,6H-cyclopenta[c]pyrazole-3-carbonyl}-7-(pyridin-3-ylmethyl)-2,7-diazaspiro[4.5]decan-6-one

• ChemBase编号: 440209
• 分子式: C21H25N5O2
• 平均质量: 379.4555
• 单一同位素质量: 379.20082507
• SMILES: c1(n[nH]c2c1CCC2)C(=O)N1CC2(C(=O)N(Cc3cnccc3)CCC2)CC1
• Canonical SMILES: O=C(c1n[nH]c2c1CCC2)N1CCC2(C1)CCCN(C2=O)Cc1cccnc1
• InChI: InChI=1S/C21H25N5O2/c27-19(18-16-5-1-6-17(16)23-24-18)26-11-8-21(14-26)7-3-10-25(20(21)28)13-15-4-2-9-22-12-15/h2,4,9,12H,1,3,5-8,10-11,13-14H2,(H,23,24)
• InChIKey: UBMJQOANZRIOOW-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-(pyridin-3-ylmethyl)-2,7-diazaspiro[4.5]decan-6-one
• IUPAC传统名: 2-{1H,4H,5H,6H-cyclopenta[c]pyrazole-3-carbonyl}-7-(pyridin-3-ylmethyl)-2,7-diazaspiro[4.5]decan-6-one
• 别名: 7-(3-pyridinylmethyl)-2-(1,4,5,6-tetrahydrocyclopenta[c]pyrazol-3-ylcarbonyl)-2,7-diazaspiro[4.5]decan-6-one

理论计算性质

JChem

• Acid pKa: 13.943402
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.119483
• LogD (pH = 7.4): 1.1907517
• Log P: 1.1917615
• 摩尔折射率: 106.2265 cm^3
• 极化性: 39.660923 Å^3
• 极化表面积: 82.19 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: 4
• 质子供体: 1
• Log P: 0.14
• LOG S: -4.08
• 极化表面积: 82.19 Å^2
• 可自由旋转的化学键: 3