1'-(2-hydroxy-5-methylbenzoyl)-1,2-dihydrospiro[indole-3,3'-piperidine]-2-one

• ChemBase编号: 681555
• 分子式: C20H20N2O3
• 平均质量: 336.3844
• 单一同位素质量: 336.14739251
• SMILES: C12(C(=O)Nc3c1cccc3)CN(C(=O)c1c(ccc(c1)C)O)CCC2
• Canonical SMILES: Cc1ccc(c(c1)C(=O)N1CCCC2(C1)C(=O)Nc1c2cccc1)O
• InChI: InChI=1S/C20H20N2O3/c1-13-7-8-17(23)14(11-13)18(24)22-10-4-9-20(12-22)15-5-2-3-6-16(15)21-19(20)25/h2-3,5-8,11,23H,4,9-10,12H2,1H3,(H,21,25)
• InChIKey: IQRPSXQWELFVJQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1'-(2-hydroxy-5-methylbenzoyl)-1,2-dihydrospiro[indole-3,3'-piperidine]-2-one
• IUPAC传统名: 1'-(2-hydroxy-5-methylbenzoyl)-1H-spiro[indole-3,3'-piperidine]-2-one
• 别名: 1'-(2-hydroxy-5-methylbenzoyl)spiro[indole-3,3'-piperidin]-2(1H)-one

理论计算性质

JChem

• Acid pKa: 8.530073
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 3.5105844
• LogD (pH = 7.4): 3.4801528
• Log P: 3.5109868
• 摩尔折射率: 96.9951 cm^3
• 极化性: 35.91205 Å^3
• 极化表面积: 69.64 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: 2
• Log P: 2.59
• LOG S: -3.29
• 极化表面积: 69.64 Å^2
• 可自由旋转的化学键: 1