ethyl 3-{[(3S,4S)-3-(dimethylamino)-4-hydroxypyrrolidine-1-carbonyl]amino}-1-benzothiophene-2-carboxylate

• ChemBase编号: 574483
• 分子式: C18H23N3O4S
• 平均质量: 377.45792
• 单一同位素质量: 377.14092723
• SMILES: c1(c(NC(=O)N2C[C@@H]([C@H](C2)O)N(C)C)c2c(s1)cccc2)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1sc2c(c1NC(=O)N1C[C@@H]([C@H](C1)O)N(C)C)cccc2
• InChI: InChI=1S/C18H23N3O4S/c1-4-25-17(23)16-15(11-7-5-6-8-14(11)26-16)19-18(24)21-9-12(20(2)3)13(22)10-21/h5-8,12-13,22H,4,9-10H2,1-3H3,(H,19,24)/t12-,13-/m0/s1
• InChIKey: UTSYGYKLSDRSIL-STQMWFEESA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.939946
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.072184555
• LogD (pH = 7.4): 1.7007381
• Log P: 2.6200635
• 摩尔折射率: 100.972 cm^3
• 极化性: 39.444824 Å^3
• 极化表面积: 82.11 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 3.18
• LOG S: -4.67
• 极化表面积: 82.11 Å^2
• 可自由旋转的化学键: 5