1,3-dimethyl 5-({[(3S,4S)-4-hydroxy-1-(propan-2-yl)pyrrolidin-3-yl]carbamoyl}amino)benzene-1,3-dicarboxylate

• ChemBase编号: 756749
• 分子式: C18H25N3O6
• 平均质量: 379.4076
• 单一同位素质量: 379.17433554
• SMILES: N1(C[C@H](NC(=O)Nc2cc(C(=O)OC)cc(C(=O)OC)c2)[C@H](C1)O)C(C)C
• Canonical SMILES: COC(=O)c1cc(NC(=O)N[C@H]2CN(C[C@@H]2O)C(C)C)cc(c1)C(=O)OC
• InChI: InChI=1S/C18H25N3O6/c1-10(2)21-8-14(15(22)9-21)20-18(25)19-13-6-11(16(23)26-3)5-12(7-13)17(24)27-4/h5-7,10,14-15,22H,8-9H2,1-4H3,(H2,19,20,25)/t14-,15-/m0/s1
• InChIKey: IEIMBSOMBWZKAE-GJZGRUSLSA-N

名称和登记号

名称

• IUPAC标准名: 1,3-dimethyl 5-({[(3S,4S)-4-hydroxy-1-(propan-2-yl)pyrrolidin-3-yl]carbamoyl}amino)benzene-1,3-dicarboxylate
• IUPAC传统名: 1,3-dimethyl 5-({[(3S,4S)-4-hydroxy-1-isopropylpyrrolidin-3-yl]carbamoyl}amino)benzene-1,3-dicarboxylate
• 别名: dimethyl 5-[({[(3S*,4S*)-4-hydroxy-1-isopropylpyrrolidin-3-yl]amino}carbonyl)amino]isophthalate

理论计算性质

JChem

• Acid pKa: 12.758471
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -1.4161767
• LogD (pH = 7.4): 0.3565285
• Log P: 1.1579753
• 摩尔折射率: 99.3952 cm^3
• 极化性: 37.74668 Å^3
• 极化表面积: 117.2 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 3
• Log P: 2.15
• LOG S: -3.8
• 极化表面积: 117.2 Å^2
• 可自由旋转的化学键: 7