(2S,4S)-4-amino-1-(1,3-benzothiazole-5-carbonyl)-N-methylpyrrolidine-2-carboxamide

• ChemBase编号: 687378
• 分子式: C14H16N4O2S
• 平均质量: 304.36744
• 单一同位素质量: 304.09939677
• SMILES: N1(C(=O)c2cc3ncsc3cc2)[C@H](C(=O)NC)C[C@@H](C1)N
• Canonical SMILES: CNC(=O)[C@@H]1C[C@@H](CN1C(=O)c1ccc2c(c1)ncs2)N
• InChI: InChI=1S/C14H16N4O2S/c1-16-13(19)11-5-9(15)6-18(11)14(20)8-2-3-12-10(4-8)17-7-21-12/h2-4,7,9,11H,5-6,15H2,1H3,(H,16,19)/t9-,11-/m0/s1
• InChIKey: JMMDXDJKNNHODO-ONGXEEELSA-N

名称和登记号

名称

• IUPAC标准名: (2S,4S)-4-amino-1-(1,3-benzothiazole-5-carbonyl)-N-methylpyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4S)-4-amino-1-(1,3-benzothiazole-5-carbonyl)-N-methylpyrrolidine-2-carboxamide
• 别名: (2S,4S)-4-amino-1-(1,3-benzothiazol-5-ylcarbonyl)-N-methylpyrrolidine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 15.042729
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -3.2703078
• LogD (pH = 7.4): -2.068223
• Log P: -0.3306447
• 摩尔折射率: 79.0657 cm^3
• 极化性: 31.528763 Å^3
• 极化表面积: 88.32 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: -1.95
• LOG S: -1.06
• 极化表面积: 88.32 Å^2
• 可自由旋转的化学键: 2