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

• ChemBase编号: 725859
• 分子式: C19H26N4O2
• 平均质量: 342.43534
• 单一同位素质量: 342.20557609
• SMILES: c1(n[nH]c2c1CCC2)C(=O)N1CC2(C(=O)N(CC3CC3)CCC2)CC1
• Canonical SMILES: O=C1N(CCCC21CCN(C2)C(=O)c1n[nH]c2c1CCC2)CC1CC1
• InChI: InChI=1S/C19H26N4O2/c24-17(16-14-3-1-4-15(14)20-21-16)23-10-8-19(12-23)7-2-9-22(18(19)25)11-13-5-6-13/h13H,1-12H2,(H,20,21)
• InChIKey: OYYYFXINVLMNLA-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-(cyclopropylmethyl)-2,7-diazaspiro[4.5]decan-6-one
• IUPAC传统名: 2-{1H,4H,5H,6H-cyclopenta[c]pyrazole-3-carbonyl}-7-(cyclopropylmethyl)-2,7-diazaspiro[4.5]decan-6-one
• 别名: 7-(cyclopropylmethyl)-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: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.4655328
• LogD (pH = 7.4): 1.4655379
• Log P: 1.465538
• 摩尔折射率: 95.7128 cm^3
• 极化性: 35.771988 Å^3
• 极化表面积: 69.3 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: 0.87
• LOG S: -4.36
• 极化表面积: 69.3 Å^2
• 可自由旋转的化学键: 3