(2S)-2-(morpholine-4-carbonyl)-N-[2-(propylsulfanyl)phenyl]pyrrolidine-1-carboxamide

• ChemBase编号: 520544
• 分子式: C19H27N3O3S
• 平均质量: 377.50098
• 单一同位素质量: 377.17731274
• SMILES: C(=O)(N1[C@H](C(=O)N2CCOCC2)CCC1)Nc1c(SCCC)cccc1
• Canonical SMILES: CCCSc1ccccc1NC(=O)N1CCC[C@H]1C(=O)N1CCOCC1
• InChI: InChI=1S/C19H27N3O3S/c1-2-14-26-17-8-4-3-6-15(17)20-19(24)22-9-5-7-16(22)18(23)21-10-12-25-13-11-21/h3-4,6,8,16H,2,5,7,9-14H2,1H3,(H,20,24)/t16-/m0/s1
• InChIKey: DHTBSJVTQKUWNQ-INIZCTEOSA-N

名称和登记号

名称

• IUPAC标准名: (2S)-2-(morpholine-4-carbonyl)-N-[2-(propylsulfanyl)phenyl]pyrrolidine-1-carboxamide
• IUPAC传统名: (2S)-2-(morpholine-4-carbonyl)-N-[2-(propylsulfanyl)phenyl]pyrrolidine-1-carboxamide
• 别名: (2S)-2-(morpholin-4-ylcarbonyl)-N-[2-(propylthio)phenyl]pyrrolidine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 12.385165
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.2461784
• LogD (pH = 7.4): 2.246174
• Log P: 2.2461784
• 摩尔折射率: 105.5328 cm^3
• 极化性: 40.10585 Å^3
• 极化表面积: 61.88 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: 1.7
• LOG S: -3.4
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 5