ethyl 3-{[(3S,4S)-3,4-bis(hydroxymethyl)pyrrolidine-1-carbonyl]amino}-1-benzothiophene-2-carboxylate

• ChemBase编号: 742593
• 分子式: C18H22N2O5S
• 平均质量: 378.44268
• 单一同位素质量: 378.12494281
• SMILES: c1(c(NC(=O)N2C[C@H]([C@@H](C2)CO)CO)c2c(s1)cccc2)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1sc2c(c1NC(=O)N1C[C@H]([C@@H](C1)CO)CO)cccc2
• InChI: InChI=1S/C18H22N2O5S/c1-2-25-17(23)16-15(13-5-3-4-6-14(13)26-16)19-18(24)20-7-11(9-21)12(8-20)10-22/h3-6,11-12,21-22H,2,7-10H2,1H3,(H,19,24)/t11-,12-/m0/s1
• InChIKey: WBNRABFMDNDIPA-RYUDHWBXSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 3-{[(3S,4S)-3,4-bis(hydroxymethyl)pyrrolidine-1-carbonyl]amino}-1-benzothiophene-2-carboxylate
• IUPAC传统名: ethyl 3-[(3S,4S)-3,4-bis(hydroxymethyl)pyrrolidine-1-carbonylamino]-1-benzothiophene-2-carboxylate
• 别名: ethyl 3-({[(3S*,4S*)-3,4-bis(hydroxymethyl)pyrrolidin-1-yl]carbonyl}amino)-1-benzothiophene-2-carboxylate

理论计算性质

JChem

• Acid pKa: 10.950604
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 1.6890098
• LogD (pH = 7.4): 1.6888951
• Log P: 1.6890112
• 摩尔折射率: 99.4332 cm^3
• 极化性: 38.56338 Å^3
• 极化表面积: 99.1 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: 3
• Log P: 2.8
• LOG S: -4.35
• 极化表面积: 99.1 Å^2
• 可自由旋转的化学键: 6