N-[(3R,4S)-4-cyclopropyl-1-[3-(methylsulfanyl)propanoyl]pyrrolidin-3-yl]-2-oxo-2-phenylacetamide

• ChemBase编号: 777053
• 分子式: C19H24N2O3S
• 平均质量: 360.47046
• 单一同位素质量: 360.15076364
• SMILES: N1(C[C@@H]([C@@H](NC(=O)C(=O)c2ccccc2)C1)C1CC1)C(=O)CCSC
• Canonical SMILES: CSCCC(=O)N1C[C@@H]([C@H](C1)NC(=O)C(=O)c1ccccc1)C1CC1
• InChI: InChI=1S/C19H24N2O3S/c1-25-10-9-17(22)21-11-15(13-7-8-13)16(12-21)20-19(24)18(23)14-5-3-2-4-6-14/h2-6,13,15-16H,7-12H2,1H3,(H,20,24)/t15-,16+/m1/s1
• InChIKey: OCCJBRNXCYWCKT-CVEARBPZSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3R,4S)-4-cyclopropyl-1-[3-(methylsulfanyl)propanoyl]pyrrolidin-3-yl]-2-oxo-2-phenylacetamide
• IUPAC传统名: N-[(3R,4S)-4-cyclopropyl-1-[3-(methylsulfanyl)propanoyl]pyrrolidin-3-yl]-2-oxo-2-phenylacetamide
• 别名: N-{(3R*,4S*)-4-cyclopropyl-1-[3-(methylthio)propanoyl]pyrrolidin-3-yl}-2-oxo-2-phenylacetamide

理论计算性质

JChem

• Acid pKa: 12.497059
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.9062902
• LogD (pH = 7.4): 1.9062873
• Log P: 1.9062904
• 摩尔折射率: 98.6765 cm^3
• 极化性: 38.34554 Å^3
• 极化表面积: 66.48 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.97
• LOG S: -3.51
• 极化表面积: 66.48 Å^2
• 可自由旋转的化学键: 7