(2S,4S)-N-ethyl-4-(2-methylfuran-3-amido)-1-[3-(methylsulfanyl)propanoyl]pyrrolidine-2-carboxamide

• ChemBase编号: 475747
• 分子式: C17H25N3O4S
• 平均质量: 367.4631
• 单一同位素质量: 367.1565773
• SMILES: N1([C@H](C(=O)NCC)C[C@H](NC(=O)c2c(occ2)C)C1)C(=O)CCSC
• Canonical SMILES: CSCCC(=O)N1C[C@H](C[C@H]1C(=O)NCC)NC(=O)c1ccoc1C
• InChI: InChI=1S/C17H25N3O4S/c1-4-18-17(23)14-9-12(10-20(14)15(21)6-8-25-3)19-16(22)13-5-7-24-11(13)2/h5,7,12,14H,4,6,8-10H2,1-3H3,(H,18,23)(H,19,22)/t12-,14-/m0/s1
• InChIKey: PCBBAMIKFXLJLO-JSGCOSHPSA-N

名称和登记号

名称

• IUPAC标准名: (2S,4S)-N-ethyl-4-(2-methylfuran-3-amido)-1-[3-(methylsulfanyl)propanoyl]pyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4S)-N-ethyl-4-(2-methylfuran-3-amido)-1-[3-(methylsulfanyl)propanoyl]pyrrolidine-2-carboxamide
• 别名: (4S)-N-ethyl-4-[(2-methyl-3-furoyl)amino]-1-[3-(methylthio)propanoyl]-L-prolinamide

理论计算性质

JChem

• Acid pKa: 14.432355
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.10273393
• LogD (pH = 7.4): 0.10273401
• Log P: 0.102734044
• 摩尔折射率: 96.9317 cm^3
• 极化性: 36.88425 Å^3
• 极化表面积: 91.65 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: 4
• 质子供体: 2
• Log P: 0.65
• LOG S: -2.43
• 极化表面积: 91.65 Å^2
• 可自由旋转的化学键: 7