(2S,4R)-1-(3-chloro-4-hydroxybenzoyl)-4-cyclopropaneamido-N-ethylpyrrolidine-2-carboxamide

• ChemBase编号: 646069
• 分子式: C18H22ClN3O4
• 平均质量: 379.83798
• 单一同位素质量: 379.12988388
• SMILES: N1(C(=O)c2cc(c(cc2)O)Cl)[C@H](C(=O)NCC)C[C@@H](NC(=O)C2CC2)C1
• Canonical SMILES: CCNC(=O)[C@@H]1C[C@H](CN1C(=O)c1ccc(c(c1)Cl)O)NC(=O)C1CC1
• InChI: InChI=1S/C18H22ClN3O4/c1-2-20-17(25)14-8-12(21-16(24)10-3-4-10)9-22(14)18(26)11-5-6-15(23)13(19)7-11/h5-7,10,12,14,23H,2-4,8-9H2,1H3,(H,20,25)(H,21,24)/t12-,14+/m1/s1
• InChIKey: IXERTOFUFMTKBD-OCCSQVGLSA-N

名称和登记号

名称

• IUPAC标准名: (2S,4R)-1-(3-chloro-4-hydroxybenzoyl)-4-cyclopropaneamido-N-ethylpyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4R)-1-(3-chloro-4-hydroxybenzoyl)-4-cyclopropaneamido-N-ethylpyrrolidine-2-carboxamide
• 别名: (4R)-1-(3-chloro-4-hydroxybenzoyl)-4-[(cyclopropylcarbonyl)amino]-N-ethyl-L-prolinamide

理论计算性质

JChem

• Acid pKa: 6.944883
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 0.7698588
• LogD (pH = 7.4): 0.20867786
• Log P: 0.78505945
• 摩尔折射率: 96.3723 cm^3
• 极化性: 36.98449 Å^3
• 极化表面积: 98.74 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: 4
• 质子供体: 3
• Log P: -0.84
• LOG S: -1.98
• 极化表面积: 98.74 Å^2
• 可自由旋转的化学键: 5