(2S,4S)-4-amino-1-methyl-N-{3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]propyl}pyrrolidine-2-carboxamide

• ChemBase编号: 739050
• 分子式: C12H21N5OS2
• 平均质量: 315.45804
• 单一同位素质量: 315.11875232
• SMILES: s1c(nnc1C)SCCCNC(=O)[C@H]1N(C[C@H](C1)N)C
• Canonical SMILES: N[C@@H]1CN([C@@H](C1)C(=O)NCCCSc1nnc(s1)C)C
• InChI: InChI=1S/C12H21N5OS2/c1-8-15-16-12(20-8)19-5-3-4-14-11(18)10-6-9(13)7-17(10)2/h9-10H,3-7,13H2,1-2H3,(H,14,18)/t9-,10-/m0/s1
• InChIKey: SOONUOYCDBALBU-UWVGGRQHSA-N

名称和登记号

名称

• IUPAC标准名: (2S,4S)-4-amino-1-methyl-N-{3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]propyl}pyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4S)-4-amino-1-methyl-N-{3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]propyl}pyrrolidine-2-carboxamide
• 别名: (2S,4S)-4-amino-1-methyl-N-{3-[(5-methyl-1,3,4-thiadiazol-2-yl)thio]propyl}pyrrolidine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 14.788811
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -3.8084276
• LogD (pH = 7.4): -2.531575
• Log P: -0.58345884
• 摩尔折射率: 84.061 cm^3
• 极化性: 32.231525 Å^3
• 极化表面积: 84.14 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: -0.16
• LOG S: -2.67
• 极化表面积: 84.14 Å^2
• 可自由旋转的化学键: 6