ethyl 4-{[(3S,4S)-3-hydroxy-4-(4-methylpiperazin-1-yl)pyrrolidine-1-carbonyl]amino}benzoate

• ChemBase编号: 694448
• 分子式: C19H28N4O4
• 平均质量: 376.45002
• 单一同位素质量: 376.2110554
• SMILES: N1(C(=O)Nc2ccc(C(=O)OCC)cc2)C[C@H](N2CCN(CC2)C)[C@H](C1)O
• Canonical SMILES: CCOC(=O)c1ccc(cc1)NC(=O)N1C[C@@H]([C@H](C1)O)N1CCN(CC1)C
• InChI: InChI=1S/C19H28N4O4/c1-3-27-18(25)14-4-6-15(7-5-14)20-19(26)23-12-16(17(24)13-23)22-10-8-21(2)9-11-22/h4-7,16-17,24H,3,8-13H2,1-2H3,(H,20,26)/t16-,17-/m0/s1
• InChIKey: HAKOQPLIMOUYHX-IRXDYDNUSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 4-{[(3S,4S)-3-hydroxy-4-(4-methylpiperazin-1-yl)pyrrolidine-1-carbonyl]amino}benzoate
• IUPAC传统名: ethyl 4-[(3S,4S)-3-hydroxy-4-(4-methylpiperazin-1-yl)pyrrolidine-1-carbonylamino]benzoate
• 别名: ethyl 4-({[(3S*,4S*)-3-hydroxy-4-(4-methylpiperazin-1-yl)pyrrolidin-1-yl]carbonyl}amino)benzoate

理论计算性质

JChem

• Acid pKa: 12.613756
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.5456858
• LogD (pH = 7.4): 0.20163055
• Log P: 0.808719
• 摩尔折射率: 103.8979 cm^3
• 极化性: 39.57912 Å^3
• 极化表面积: 85.35 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: 2
• Log P: -0.8
• LOG S: -2.57
• 极化表面积: 85.35 Å^2
• 可自由旋转的化学键: 5