N-[(2S)-1-{1-methyl-2-oxo-1,2-dihydrospiro[indole-3,4'-piperidine]-1'-yl}-4-(methylsulfanyl)-1-oxobutan-2-yl]acetamide

• ChemBase编号: 518139
• 分子式: C20H27N3O3S
• 平均质量: 389.51168
• 单一同位素质量: 389.17731274
• SMILES: C1(=O)C2(c3c(N1C)cccc3)CCN(C(=O)[C@@H](NC(=O)C)CCSC)CC2
• Canonical SMILES: CSCC[C@@H](C(=O)N1CCC2(CC1)c1ccccc1N(C2=O)C)NC(=O)C
• InChI: InChI=1S/C20H27N3O3S/c1-14(24)21-16(8-13-27-3)18(25)23-11-9-20(10-12-23)15-6-4-5-7-17(15)22(2)19(20)26/h4-7,16H,8-13H2,1-3H3,(H,21,24)/t16-/m0/s1
• InChIKey: PRLSNTBCVFRGKN-INIZCTEOSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2S)-1-{1-methyl-2-oxo-1,2-dihydrospiro[indole-3,4'-piperidine]-1'-yl}-4-(methylsulfanyl)-1-oxobutan-2-yl]acetamide
• IUPAC传统名: N-[(2S)-1-{1-methyl-2-oxospiro[indole-3,4'-piperidine]-1'-yl}-4-(methylsulfanyl)-1-oxobutan-2-yl]acetamide
• 别名: N-[(1S)-1-[(1-methyl-2-oxo-1,2-dihydro-1'H-spiro[indole-3,4'-piperidin]-1'-yl)carbonyl]-3-(methylthio)propyl]acetamide

理论计算性质

JChem

• Acid pKa: 12.713623
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.6200242
• LogD (pH = 7.4): 0.62002236
• Log P: 0.62002426
• 摩尔折射率: 106.9585 cm^3
• 极化性: 41.336906 Å^3
• 极化表面积: 69.72 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.96
• LOG S: -3.71
• 极化表面积: 69.72 Å^2
• 可自由旋转的化学键: 5