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

• ChemBase编号: 856960
• 分子式: C19H16ClFN2O2
• 平均质量: 358.7939432
• 单一同位素质量: 358.08843366
• SMILES: C12(C(=O)Nc3c1cccc3)CN(C(=O)c1c(cc(cc1)F)Cl)CCC2
• Canonical SMILES: Fc1ccc(c(c1)Cl)C(=O)N1CCCC2(C1)C(=O)Nc1c2cccc1
• InChI: InChI=1S/C19H16ClFN2O2/c20-15-10-12(21)6-7-13(15)17(24)23-9-3-8-19(11-23)14-4-1-2-5-16(14)22-18(19)25/h1-2,4-7,10H,3,8-9,11H2,(H,22,25)
• InChIKey: SZSVOEULDXEUJX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.179126
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.3978772
• LogD (pH = 7.4): 3.3978767
• Log P: 3.3978772
• 摩尔折射率: 94.9942 cm^3
• 极化性: 35.144684 Å^3
• 极化表面积: 49.41 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: 2
• 质子供体: 1
• Log P: 3.01
• LOG S: -4.39
• 极化表面积: 49.41 Å^2
• 可自由旋转的化学键: 1