methyl (2S,4S,5R)-2-ethyl-5-(4-fluorophenyl)-1-methyl-4-(1,2-oxazinane-2-carbonyl)pyrrolidine-2-carboxylate

• ChemBase编号: 585083
• 分子式: C20H27FN2O4
• 平均质量: 378.4377832
• 单一同位素质量: 378.19548557
• SMILES: N1([C@@](C[C@H](C(=O)N2OCCCC2)[C@@H]1c1ccc(cc1)F)(C(=O)OC)CC)C
• Canonical SMILES: COC(=O)[C@]1(CC)C[C@@H]([C@@H](N1C)c1ccc(cc1)F)C(=O)N1CCCCO1
• InChI: InChI=1S/C20H27FN2O4/c1-4-20(19(25)26-3)13-16(18(24)23-11-5-6-12-27-23)17(22(20)2)14-7-9-15(21)10-8-14/h7-10,16-17H,4-6,11-13H2,1-3H3/t16-,17-,20-/m0/s1
• InChIKey: AIKBGHRSDPATRE-ZWOKBUDYSA-N

名称和登记号

名称

• IUPAC标准名: methyl (2S,4S,5R)-2-ethyl-5-(4-fluorophenyl)-1-methyl-4-(1,2-oxazinane-2-carbonyl)pyrrolidine-2-carboxylate
• IUPAC传统名: methyl (2S,4S,5R)-2-ethyl-5-(4-fluorophenyl)-1-methyl-4-(1,2-oxazinane-2-carbonyl)pyrrolidine-2-carboxylate
• 别名: methyl (2S*,4S*,5R*)-2-ethyl-5-(4-fluorophenyl)-1-methyl-4-(1,2-oxazinan-2-ylcarbonyl)-2-pyrrolidinecarboxylate

理论计算性质

JChem

• Acid pKa: 19.548088
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.5044599
• LogD (pH = 7.4): 2.777582
• Log P: 2.889993
• 摩尔折射率: 98.4573 cm^3
• 极化性: 38.553276 Å^3
• 极化表面积: 59.08 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: 0
• Log P: 3.95
• LOG S: -2.94
• 极化表面积: 59.08 Å^2
• 可自由旋转的化学键: 3