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

• ChemBase编号: 730879
• 分子式: C20H24N4O2
• 平均质量: 352.43016
• 单一同位素质量: 352.18992603
• SMILES: C1(=O)C2(c3c(N1C)cccc3)CCN(C(=O)c1cn(nc1)C(C)C)CC2
• Canonical SMILES: O=C1N(C)c2c(C31CCN(CC3)C(=O)c1cnn(c1)C(C)C)cccc2
• InChI: InChI=1S/C20H24N4O2/c1-14(2)24-13-15(12-21-24)18(25)23-10-8-20(9-11-23)16-6-4-5-7-17(16)22(3)19(20)26/h4-7,12-14H,8-11H2,1-3H3
• InChIKey: VGHJNXULRYTFDH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.5605203
• LogD (pH = 7.4): 1.5605322
• Log P: 1.5605323
• 摩尔折射率: 111.3137 cm^3
• 极化性: 37.646526 Å^3
• 极化表面积: 58.44 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 1.43
• LOG S: -2.99
• 极化表面积: 58.44 Å^2
• 可自由旋转的化学键: 2