1-methyl-1'-[3-(propan-2-yl)-1H-pyrazole-5-carbonyl]-1,2-dihydrospiro[indole-3,4'-piperidine]-2-one

• ChemBase编号: 643804
• 分子式: C20H24N4O2
• 平均质量: 352.43016
• 单一同位素质量: 352.18992603
• SMILES: c1(cc(n[nH]1)C(C)C)C(=O)N1CCC2(C(=O)N(c3c2cccc3)C)CC1
• Canonical SMILES: O=C1N(C)c2c(C31CCN(CC3)C(=O)c1[nH]nc(c1)C(C)C)cccc2
• InChI: InChI=1S/C20H24N4O2/c1-13(2)15-12-16(22-21-15)18(25)24-10-8-20(9-11-24)14-6-4-5-7-17(14)23(3)19(20)26/h4-7,12-13H,8-11H2,1-3H3,(H,21,22)
• InChIKey: HXMNTBXQZLMOOW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-1'-[3-(propan-2-yl)-1H-pyrazole-5-carbonyl]-1,2-dihydrospiro[indole-3,4'-piperidine]-2-one
• IUPAC传统名: 1'-(5-isopropyl-2H-pyrazole-3-carbonyl)-1-methylspiro[indole-3,4'-piperidine]-2-one
• 别名: 1'-[(3-isopropyl-1H-pyrazol-5-yl)carbonyl]-1-methylspiro[indole-3,4'-piperidin]-2(1H)-one

理论计算性质

JChem

• LogD (pH = 7.4): 1.9563556
• Log P: 1.9583668
• 摩尔折射率: 100.6007 cm^3
• 极化性: 37.648273 Å^3
• 极化表面积: 69.3 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true
• Acid pKa: 9.722796
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.9582403

Provided by Chembridge

• Log P: 1.42
• LOG S: -2.98
• 极化表面积: 69.3 Å^2
• 可自由旋转的化学键: 2
• 质子受体: 3
• 质子供体: 1