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

• ChemBase编号: 487989
• 分子式: C19H17ClN2O2
• 平均质量: 340.80348
• 单一同位素质量: 340.09785547
• SMILES: C12(C(=O)Nc3c1cccc3)CCN(C(=O)c1ccc(cc1)Cl)CC2
• Canonical SMILES: Clc1ccc(cc1)C(=O)N1CCC2(CC1)C(=O)Nc1c2cccc1
• InChI: InChI=1S/C19H17ClN2O2/c20-14-7-5-13(6-8-14)17(23)22-11-9-19(10-12-22)15-3-1-2-4-16(15)21-18(19)24/h1-8H,9-12H2,(H,21,24)
• InChIKey: SFRQCRIIQGDATE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

• 极化表面积: 49.41 Å^2
• 可自由旋转的化学键: 1
• 质子受体: 2
• 质子供体: 1
• Log P: 2.83
• LOG S: -4.1

JChem

• 可自由旋转的化学键: 1
• 里宾斯基五规则: true
• Acid pKa: 13.236344
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.0992677
• LogD (pH = 7.4): 3.0992672
• Log P: 3.099268
• 摩尔折射率: 94.9318 cm^3
• 极化性: 35.416256 Å^3
• 极化表面积: 49.41 Å^2