1-methyl-1'-(2-methyl-1-benzofuran-5-carbonyl)-1,2-dihydrospiro[indole-3,4'-piperidine]-2-one

• ChemBase编号: 439330
• 分子式: C23H22N2O3
• 平均质量: 374.43238
• 单一同位素质量: 374.16304257
• SMILES: C1(=O)C2(c3c(N1C)cccc3)CCN(C(=O)c1cc3cc(oc3cc1)C)CC2
• Canonical SMILES: Cc1oc2c(c1)cc(cc2)C(=O)N1CCC2(CC1)c1ccccc1N(C2=O)C
• InChI: InChI=1S/C23H22N2O3/c1-15-13-17-14-16(7-8-20(17)28-15)21(26)25-11-9-23(10-12-25)18-5-3-4-6-19(18)24(2)22(23)27/h3-8,13-14H,9-12H2,1-2H3
• InChIKey: RBZOMBKBDVLLMU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 2.717974
• LogD (pH = 7.4): 2.717974
• Log P: 2.717974
• 摩尔折射率: 107.2337 cm^3
• 极化性: 41.52062 Å^3
• 极化表面积: 53.76 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: 0
• Log P: 3.09
• LOG S: -4.57
• 极化表面积: 53.76 Å^2
• 可自由旋转的化学键: 1