1'-(3-hydroxy-2-methylbenzoyl)-1,2-dihydrospiro[indole-3,4'-piperidine]-2-one

• ChemBase编号: 856534
• 分子式: C20H20N2O3
• 平均质量: 336.3844
• 单一同位素质量: 336.14739251
• SMILES: C12(C(=O)Nc3c1cccc3)CCN(C(=O)c1c(c(O)ccc1)C)CC2
• Canonical SMILES: O=C(c1cccc(c1C)O)N1CCC2(CC1)C(=O)Nc1c2cccc1
• InChI: InChI=1S/C20H20N2O3/c1-13-14(5-4-8-17(13)23)18(24)22-11-9-20(10-12-22)15-6-2-3-7-16(15)21-19(20)25/h2-8,23H,9-12H2,1H3,(H,21,25)
• InChIKey: COAMZDMLFFSERL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1'-(3-hydroxy-2-methylbenzoyl)-1,2-dihydrospiro[indole-3,4'-piperidine]-2-one
• IUPAC传统名: 1'-(3-hydroxy-2-methylbenzoyl)-1H-spiro[indole-3,4'-piperidine]-2-one
• 别名: 1'-(3-hydroxy-2-methylbenzoyl)spiro[indole-3,4'-piperidin]-2(1H)-one

理论计算性质

JChem

• 摩尔折射率: 97.1491 cm^3
• 极化性: 35.9125 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
• Acid pKa: 9.2773905
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.705007
• LogD (pH = 7.4): 2.699392
• Log P: 2.7050793

Provided by Chembridge

• 极化表面积: 69.64 Å^2
• 可自由旋转的化学键: 1
• 质子受体: 3
• 质子供体: 2
• Log P: 2.18
• LOG S: -2.94