(2S,4S)-4-amino-N,N-diethyl-1-(5-phenyl-1,3,4-thiadiazol-2-yl)pyrrolidine-2-carboxamide

• ChemBase编号: 494453
• 分子式: C17H23N5OS
• 平均质量: 345.46242
• 单一同位素质量: 345.16233138
• SMILES: c1(N2[C@H](C(=O)N(CC)CC)C[C@@H](C2)N)sc(nn1)c1ccccc1
• Canonical SMILES: CCN(C(=O)[C@@H]1C[C@@H](CN1c1nnc(s1)c1ccccc1)N)CC
• InChI: InChI=1S/C17H23N5OS/c1-3-21(4-2)16(23)14-10-13(18)11-22(14)17-20-19-15(24-17)12-8-6-5-7-9-12/h5-9,13-14H,3-4,10-11,18H2,1-2H3/t13-,14-/m0/s1
• InChIKey: WRORXGZIDZIXST-KBPBESRZSA-N

名称和登记号

名称

• IUPAC标准名: (2S,4S)-4-amino-N,N-diethyl-1-(5-phenyl-1,3,4-thiadiazol-2-yl)pyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4S)-4-amino-N,N-diethyl-1-(5-phenyl-1,3,4-thiadiazol-2-yl)pyrrolidine-2-carboxamide
• 别名: (4S)-4-amino-N,N-diethyl-1-(5-phenyl-1,3,4-thiadiazol-2-yl)-L-prolinamide

理论计算性质

JChem

• Acid pKa: 18.423912
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.2371328
• LogD (pH = 7.4): -0.3852866
• Log P: 1.760539
• 摩尔折射率: 107.8518 cm^3
• 极化性: 37.23129 Å^3
• 极化表面积: 75.35 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: 4
• 质子供体: 1
• Log P: 1.28
• LOG S: -2.81
• 极化表面积: 75.35 Å^2
• 可自由旋转的化学键: 5