N-(furan-2-ylmethyl)-1-methyl-2-oxo-1,2-dihydrospiro[indole-3,4'-piperidine]-1'-carboxamide

• ChemBase编号: 502502
• 分子式: C19H21N3O3
• 平均质量: 339.38834
• 单一同位素质量: 339.15829155
• SMILES: C1(=O)C2(c3c(N1C)cccc3)CCN(C(=O)NCc1occc1)CC2
• Canonical SMILES: O=C(N1CCC2(CC1)C(=O)N(c1c2cccc1)C)NCc1ccco1
• InChI: InChI=1S/C19H21N3O3/c1-21-16-7-3-2-6-15(16)19(17(21)23)8-10-22(11-9-19)18(24)20-13-14-5-4-12-25-14/h2-7,12H,8-11,13H2,1H3,(H,20,24)
• InChIKey: MHRQVVCDQMCWFM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(furan-2-ylmethyl)-1-methyl-2-oxo-1,2-dihydrospiro[indole-3,4'-piperidine]-1'-carboxamide
• IUPAC传统名: N-(furan-2-ylmethyl)-1-methyl-2-oxospiro[indole-3,4'-piperidine]-1'-carboxamide
• 别名: N-(2-furylmethyl)-1-methyl-2-oxo-1,2-dihydro-1'H-spiro[indole-3,4'-piperidine]-1'-carboxamide

理论计算性质

JChem

• Acid pKa: 14.506804
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 1.1799651
• LogD (pH = 7.4): 1.1799651
• Log P: 1.1799651
• 摩尔折射率: 93.1493 cm^3
• 极化性: 35.45603 Å^3
• 极化表面积: 65.79 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: 1
• Log P: 2.16
• LOG S: -3.52
• 极化表面积: 65.79 Å^2
• 可自由旋转的化学键: 2