1'-{2-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]acetyl}-1,2-dihydrospiro[indole-3,4'-piperidine]-2-one

• ChemBase编号: 567511
• 分子式: C18H19N3O2S2
• 平均质量: 373.49236
• 单一同位素质量: 373.09186886
• SMILES: C12(C(=O)Nc3c1cccc3)CCN(C(=O)CSc1nc(cs1)C)CC2
• Canonical SMILES: O=C(N1CCC2(CC1)C(=O)Nc1c2cccc1)CSc1scc(n1)C
• InChI: InChI=1S/C18H19N3O2S2/c1-12-10-24-17(19-12)25-11-15(22)21-8-6-18(7-9-21)13-4-2-3-5-14(13)20-16(18)23/h2-5,10H,6-9,11H2,1H3,(H,20,23)
• InChIKey: XOSRKMDYUJTSTC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1'-{2-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]acetyl}-1,2-dihydrospiro[indole-3,4'-piperidine]-2-one
• IUPAC传统名: 1'-{2-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]acetyl}-1H-spiro[indole-3,4'-piperidine]-2-one
• 别名: 1'-{[(4-methyl-1,3-thiazol-2-yl)thio]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): 2.1068797
• LogD (pH = 7.4): 2.1069188
• Log P: 2.1069198
• 摩尔折射率: 101.1351 cm^3
• 极化性: 38.2383 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: 3.53
• LOG S: -4.94
• 极化表面积: 62.3 Å^2
• 可自由旋转的化学键: 3