methyl (2S,4S,5R)-1,2-dimethyl-4-(1,2-oxazinane-2-carbonyl)-5-phenylpyrrolidine-2-carboxylate

• ChemBase编号: 538729
• 分子式: C19H26N2O4
• 平均质量: 346.42074
• 单一同位素质量: 346.18925732
• SMILES: N1([C@@](C[C@H](C(=O)N2OCCCC2)[C@@H]1c1ccccc1)(C(=O)OC)C)C
• Canonical SMILES: COC(=O)[C@]1(C)C[C@@H]([C@@H](N1C)c1ccccc1)C(=O)N1CCCCO1
• InChI: InChI=1S/C19H26N2O4/c1-19(18(23)24-3)13-15(17(22)21-11-7-8-12-25-21)16(20(19)2)14-9-5-4-6-10-14/h4-6,9-10,15-16H,7-8,11-13H2,1-3H3/t15-,16-,19-/m0/s1
• InChIKey: XQUZKWUWSMRKAY-BXWFABGCSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 19.557976
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.49289742
• LogD (pH = 7.4): 2.0000854
• Log P: 2.2247686
• 摩尔折射率: 93.7169 cm^3
• 极化性: 37.012585 Å^3
• 极化表面积: 59.08 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 3.28
• LOG S: -1.93
• 极化表面积: 59.08 Å^2
• 可自由旋转的化学键: 3