N-(1,3-dihydro-2-benzofuran-5-yl)-1-methyl-2-oxo-1,2-dihydrospiro[indole-3,4'-piperidine]-1'-carboxamide

• ChemBase编号: 820580
• 分子式: C22H23N3O3
• 平均质量: 377.43632
• 单一同位素质量: 377.17394161
• SMILES: C1(=O)C2(c3c(N1C)cccc3)CCN(C(=O)Nc1cc3c(cc1)COC3)CC2
• Canonical SMILES: O=C(N1CCC2(CC1)c1ccccc1N(C2=O)C)Nc1ccc2c(c1)COC2
• InChI: InChI=1S/C22H23N3O3/c1-24-19-5-3-2-4-18(19)22(20(24)26)8-10-25(11-9-22)21(27)23-17-7-6-15-13-28-14-16(15)12-17/h2-7,12H,8-11,13-14H2,1H3,(H,23,27)
• InChIKey: CCDLOTVWEHUECB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1,3-dihydro-2-benzofuran-5-yl)-1-methyl-2-oxo-1,2-dihydrospiro[indole-3,4'-piperidine]-1'-carboxamide
• IUPAC传统名: N-(1,3-dihydro-2-benzofuran-5-yl)-1-methyl-2-oxospiro[indole-3,4'-piperidine]-1'-carboxamide
• 别名: N-(1,3-dihydro-2-benzofuran-5-yl)-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: 13.295936
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.0398178
• LogD (pH = 7.4): 2.0398173
• Log P: 2.0398178
• 摩尔折射率: 107.8259 cm^3
• 极化性: 40.359737 Å^3
• 极化表面积: 61.88 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: 2.28
• LOG S: -3.9
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 1