ethyl 4-[(3S,4S)-4-hydroxy-1-(4-methoxybenzoyl)pyrrolidin-3-yl]piperazine-1-carboxylate

• ChemBase编号: 527961
• 分子式: C19H27N3O5
• 平均质量: 377.43478
• 单一同位素质量: 377.19507098
• SMILES: N1(C(=O)c2ccc(cc2)OC)C[C@H](N2CCN(C(=O)OCC)CC2)[C@H](C1)O
• Canonical SMILES: CCOC(=O)N1CCN(CC1)[C@H]1CN(C[C@@H]1O)C(=O)c1ccc(cc1)OC
• InChI: InChI=1S/C19H27N3O5/c1-3-27-19(25)21-10-8-20(9-11-21)16-12-22(13-17(16)23)18(24)14-4-6-15(26-2)7-5-14/h4-7,16-17,23H,3,8-13H2,1-2H3/t16-,17-/m0/s1
• InChIKey: RHOQNKIWRYMMAK-IRXDYDNUSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 4-[(3S,4S)-4-hydroxy-1-(4-methoxybenzoyl)pyrrolidin-3-yl]piperazine-1-carboxylate
• IUPAC传统名: ethyl 4-[(3S,4S)-4-hydroxy-1-(4-methoxybenzoyl)pyrrolidin-3-yl]piperazine-1-carboxylate
• 别名: ethyl 4-[(3S*,4S*)-4-hydroxy-1-(4-methoxybenzoyl)-3-pyrrolidinyl]-1-piperazinecarboxylate

理论计算性质

JChem

• Acid pKa: 14.165
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.10300687
• LogD (pH = 7.4): 0.4267988
• Log P: 0.44023168
• 摩尔折射率: 99.7693 cm^3
• 极化性: 38.5847 Å^3
• 极化表面积: 82.55 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: 6
• 质子供体: 1
• Log P: 2.0
• LOG S: -2.89
• 极化表面积: 82.55 Å^2
• 可自由旋转的化学键: 2