(2S,4S)-N-ethyl-1-(2-hydroxyethyl)-4-(4,5,6,7-tetrahydro-1-benzothiophene-2-amido)pyrrolidine-2-carboxamide

• ChemBase编号: 548608
• 分子式: C18H27N3O3S
• 平均质量: 365.49028
• 单一同位素质量: 365.17731274
• SMILES: c1(sc2c(c1)CCCC2)C(=O)N[C@H]1C[C@H](N(C1)CCO)C(=O)NCC
• Canonical SMILES: OCCN1C[C@H](C[C@H]1C(=O)NCC)NC(=O)c1cc2c(s1)CCCC2
• InChI: InChI=1S/C18H27N3O3S/c1-2-19-17(23)14-10-13(11-21(14)7-8-22)20-18(24)16-9-12-5-3-4-6-15(12)25-16/h9,13-14,22H,2-8,10-11H2,1H3,(H,19,23)(H,20,24)/t13-,14-/m0/s1
• InChIKey: QYWBHGXJFRWIGV-KBPBESRZSA-N

名称和登记号

名称

• IUPAC标准名: (2S,4S)-N-ethyl-1-(2-hydroxyethyl)-4-(4,5,6,7-tetrahydro-1-benzothiophene-2-amido)pyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4S)-N-ethyl-1-(2-hydroxyethyl)-4-(4,5,6,7-tetrahydro-1-benzothiophene-2-amido)pyrrolidine-2-carboxamide
• 别名: (4S)-N-ethyl-1-(2-hydroxyethyl)-4-[(4,5,6,7-tetrahydro-1-benzothien-2-ylcarbonyl)amino]-L-prolinamide

理论计算性质

JChem

• Acid pKa: 14.520607
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 0.48118237
• LogD (pH = 7.4): 1.256903
• Log P: 1.2853626
• 摩尔折射率: 98.5187 cm^3
• 极化性: 37.555244 Å^3
• 极化表面积: 81.67 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: 4
• 质子供体: 3
• Log P: 1.39
• LOG S: -3.05
• 极化表面积: 81.67 Å^2
• 可自由旋转的化学键: 6