1'-{1H,4H,5H,6H-cyclopenta[c]pyrazole-3-carbonyl}-1,2-dihydrospiro[indole-3,4'-piperidine]-2-one

• ChemBase编号: 350265
• 分子式: C19H20N4O2
• 平均质量: 336.3877
• 单一同位素质量: 336.1586259
• SMILES: c1(n[nH]c2c1CCC2)C(=O)N1CCC2(C(=O)Nc3c2cccc3)CC1
• Canonical SMILES: O=C1Nc2c(C31CCN(CC3)C(=O)c1n[nH]c3c1CCC3)cccc2
• InChI: InChI=1S/C19H20N4O2/c24-17(16-12-4-3-7-14(12)21-22-16)23-10-8-19(9-11-23)13-5-1-2-6-15(13)20-18(19)25/h1-2,5-6H,3-4,7-11H2,(H,20,25)(H,21,22)
• InChIKey: BIXNVRADHSVKAH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1'-{1H,4H,5H,6H-cyclopenta[c]pyrazole-3-carbonyl}-1,2-dihydrospiro[indole-3,4'-piperidine]-2-one
• IUPAC传统名: 1'-{1H,4H,5H,6H-cyclopenta[c]pyrazole-3-carbonyl}-1H-spiro[indole-3,4'-piperidine]-2-one
• 别名: 1'-(1,4,5,6-tetrahydrocyclopenta[c]pyrazol-3-ylcarbonyl)spiro[indole-3,4'-piperidin]-2(1H)-one

理论计算性质

JChem

• Acid pKa: 13.159213
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.9570328
• LogD (pH = 7.4): 1.957036
• Log P: 1.9570367
• 摩尔折射率: 96.3551 cm^3
• 极化性: 35.01692 Å^3
• 极化表面积: 78.09 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 1.09
• LOG S: -2.58
• 极化表面积: 78.09 Å^2
• 可自由旋转的化学键: 1