(2S,4S)-4-amino-1-{2-[(1-ethyl-1H-indol-3-yl)sulfanyl]acetyl}-N-methylpyrrolidine-2-carboxamide

• ChemBase编号: 718446
• 分子式: C18H24N4O2S
• 平均质量: 360.47376
• 单一同位素质量: 360.16199703
• SMILES: N1([C@H](C(=O)NC)C[C@@H](C1)N)C(=O)CSc1cn(c2c1cccc2)CC
• Canonical SMILES: CNC(=O)[C@@H]1C[C@@H](CN1C(=O)CSc1cn(c2c1cccc2)CC)N
• InChI: InChI=1S/C18H24N4O2S/c1-3-21-10-16(13-6-4-5-7-14(13)21)25-11-17(23)22-9-12(19)8-15(22)18(24)20-2/h4-7,10,12,15H,3,8-9,11,19H2,1-2H3,(H,20,24)/t12-,15-/m0/s1
• InChIKey: VZOWMOZADTUXLX-WFASDCNBSA-N

名称和登记号

名称

• IUPAC标准名: (2S,4S)-4-amino-1-{2-[(1-ethyl-1H-indol-3-yl)sulfanyl]acetyl}-N-methylpyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4S)-4-amino-1-{2-[(1-ethylindol-3-yl)sulfanyl]acetyl}-N-methylpyrrolidine-2-carboxamide
• 别名: (4S)-4-amino-1-{[(1-ethyl-1H-indol-3-yl)thio]acetyl}-N-methyl-L-prolinamide

理论计算性质

JChem

• Acid pKa: 15.364842
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -2.5940504
• LogD (pH = 7.4): -1.3922495
• Log P: 0.34565902
• 摩尔折射率: 100.4617 cm^3
• 极化性: 40.13037 Å^3
• 极化表面积: 80.36 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: 2
• Log P: 1.06
• LOG S: -2.73
• 极化表面积: 80.36 Å^2
• 可自由旋转的化学键: 5