N-(2-{1-methyl-2-oxo-1,2-dihydrospiro[indole-3,4'-piperidine]-1'-yl}-2-oxoethyl)benzamide

• ChemBase编号: 501111
• 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)CNC(=O)c1ccccc1)CC2
• Canonical SMILES: O=C(N1CCC2(CC1)c1ccccc1N(C2=O)C)CNC(=O)c1ccccc1
• InChI: InChI=1S/C22H23N3O3/c1-24-18-10-6-5-9-17(18)22(21(24)28)11-13-25(14-12-22)19(26)15-23-20(27)16-7-3-2-4-8-16/h2-10H,11-15H2,1H3,(H,23,27)
• InChIKey: UJJXZJNUYHGNFU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.949802
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.254006
• LogD (pH = 7.4): 1.254006
• Log P: 1.254006
• 摩尔折射率: 106.0464 cm^3
• 极化性: 40.277203 Å^3
• 极化表面积: 69.72 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.26
• LOG S: -3.88
• 极化表面积: 69.72 Å^2
• 可自由旋转的化学键: 3