(2S,4S)-N-ethyl-4-[(5-methyl-1,3,4-thiadiazol-2-yl)amino]-1-[(5-methylfuran-2-yl)methyl]pyrrolidine-2-carboxamide

• ChemBase编号: 451063
• 分子式: C16H23N5O2S
• 平均质量: 349.45112
• 单一同位素质量: 349.157246
• SMILES: N1([C@H](C(=O)NCC)C[C@H](Nc2sc(nn2)C)C1)Cc1oc(cc1)C
• Canonical SMILES: CCNC(=O)[C@@H]1C[C@@H](CN1Cc1ccc(o1)C)Nc1nnc(s1)C
• InChI: InChI=1S/C16H23N5O2S/c1-4-17-15(22)14-7-12(18-16-20-19-11(3)24-16)8-21(14)9-13-6-5-10(2)23-13/h5-6,12,14H,4,7-9H2,1-3H3,(H,17,22)(H,18,20)/t12-,14-/m0/s1
• InChIKey: PPUOXRWOOVBRPS-JSGCOSHPSA-N

名称和登记号

名称

• IUPAC标准名: (2S,4S)-N-ethyl-4-[(5-methyl-1,3,4-thiadiazol-2-yl)amino]-1-[(5-methylfuran-2-yl)methyl]pyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4S)-N-ethyl-4-[(5-methyl-1,3,4-thiadiazol-2-yl)amino]-1-[(5-methylfuran-2-yl)methyl]pyrrolidine-2-carboxamide
• 别名: (4S)-N-ethyl-1-[(5-methyl-2-furyl)methyl]-4-[(5-methyl-1,3,4-thiadiazol-2-yl)amino]-L-prolinamide

理论计算性质

JChem

• Acid pKa: 13.555543
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.6071468
• LogD (pH = 7.4): 0.3902503
• Log P: 0.44299322
• 摩尔折射率: 95.5333 cm^3
• 极化性: 35.16305 Å^3
• 极化表面积: 83.29 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 0.71
• LOG S: -2.35
• 极化表面积: 83.29 Å^2
• 可自由旋转的化学键: 6