(2S,4R)-4-amino-N-ethyl-1-(4,5,6,7-tetrahydro-2-benzothiophene-1-carbonyl)pyrrolidine-2-carboxamide

• ChemBase编号: 677479
• 分子式: C16H23N3O2S
• 平均质量: 321.43772
• 单一同位素质量: 321.15109799
• SMILES: N1(C(=O)c2scc3c2CCCC3)[C@H](C(=O)NCC)C[C@H](C1)N
• Canonical SMILES: CCNC(=O)[C@@H]1C[C@H](CN1C(=O)c1scc2c1CCCC2)N
• InChI: InChI=1S/C16H23N3O2S/c1-2-18-15(20)13-7-11(17)8-19(13)16(21)14-12-6-4-3-5-10(12)9-22-14/h9,11,13H,2-8,17H2,1H3,(H,18,20)/t11-,13+/m1/s1
• InChIKey: HKJIXDUXFZGQPB-YPMHNXCESA-N

名称和登记号

名称

• IUPAC标准名: (2S,4R)-4-amino-N-ethyl-1-(4,5,6,7-tetrahydro-2-benzothiophene-1-carbonyl)pyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4R)-4-amino-N-ethyl-1-(4,5,6,7-tetrahydro-2-benzothiophene-1-carbonyl)pyrrolidine-2-carboxamide
• 别名: (2S,4R)-4-amino-N-ethyl-1-(4,5,6,7-tetrahydro-2-benzothien-1-ylcarbonyl)pyrrolidine-2-carboxamide

理论计算性质

JChem

• LogD (pH = 5.5): -1.6885653
• LogD (pH = 7.4): -0.4864916
• Log P: 1.2510729
• 摩尔折射率: 87.1157 cm^3
• 极化性: 33.2313 Å^3
• 极化表面积: 75.43 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true
• Acid pKa: 15.323687
• 质子受体: 3
• 质子供体: 2

Provided by Chembridge

• Log P: 0.79
• LOG S: -2.22
• 极化表面积: 75.43 Å^2
• 可自由旋转的化学键: 3
• 质子受体: 3
• 质子供体: 2