3-({1-methyl-2-oxo-1,2-dihydrospiro[indole-3,4'-piperidine]-1'-yl}carbonyl)piperidine-1-carboxamide

• ChemBase编号: 558451
• 分子式: C20H26N4O3
• 平均质量: 370.44544
• 单一同位素质量: 370.20049071
• SMILES: C1(=O)C2(c3c(N1C)cccc3)CCN(C(=O)C1CN(C(=O)N)CCC1)CC2
• Canonical SMILES: O=C(C1CCCN(C1)C(=O)N)N1CCC2(CC1)c1ccccc1N(C2=O)C
• InChI: InChI=1S/C20H26N4O3/c1-22-16-7-3-2-6-15(16)20(18(22)26)8-11-23(12-9-20)17(25)14-5-4-10-24(13-14)19(21)27/h2-3,6-7,14H,4-5,8-13H2,1H3,(H2,21,27)
• InChIKey: QUTMFHGUDARILU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-({1-methyl-2-oxo-1,2-dihydrospiro[indole-3,4'-piperidine]-1'-yl}carbonyl)piperidine-1-carboxamide
• IUPAC传统名: 3-({1-methyl-2-oxospiro[indole-3,4'-piperidine]-1'-yl}carbonyl)piperidine-1-carboxamide
• 别名: 3-[(1-methyl-2-oxo-1,2-dihydro-1'H-spiro[indole-3,4'-piperidin]-1'-yl)carbonyl]-1-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.776149
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.040996294
• LogD (pH = 7.4): 0.040996954
• Log P: 0.04099696
• 摩尔折射率: 101.0926 cm^3
• 极化性: 38.698666 Å^3
• 极化表面积: 86.95 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: 1
• Log P: 0.28
• LOG S: -3.45
• 极化表面积: 86.95 Å^2
• 可自由旋转的化学键: 1