1'-[2-(pyridin-4-ylsulfanyl)acetyl]-1,2-dihydrospiro[indole-3,4'-piperidine]-2-one

• ChemBase编号: 504409
• 分子式: C19H19N3O2S
• 平均质量: 353.43806
• 单一同位素质量: 353.11979786
• SMILES: C12(C(=O)Nc3c1cccc3)CCN(C(=O)CSc1ccncc1)CC2
• Canonical SMILES: O=C(N1CCC2(CC1)C(=O)Nc1c2cccc1)CSc1ccncc1
• InChI: InChI=1S/C19H19N3O2S/c23-17(13-25-14-5-9-20-10-6-14)22-11-7-19(8-12-22)15-3-1-2-4-16(15)21-18(19)24/h1-6,9-10H,7-8,11-13H2,(H,21,24)
• InChIKey: CDLBKLNZXHGJIR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.236343
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.3128961
• LogD (pH = 7.4): 1.413345
• Log P: 1.4148345
• 摩尔折射率: 99.705 cm^3
• 极化性: 37.747868 Å^3
• 极化表面积: 62.3 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: 2.05
• LOG S: -3.53
• 极化表面积: 62.3 Å^2
• 可自由旋转的化学键: 3