(2S,4S,5R)-1,2-dimethyl-4-(morpholine-4-carbonyl)-5-phenylpyrrolidine-2-carboxylic acid

• ChemBase编号: 344125
• 分子式: C18H24N2O4
• 平均质量: 332.39416
• 单一同位素质量: 332.17360726
• SMILES: N1([C@@](C[C@H](C(=O)N2CCOCC2)[C@@H]1c1ccccc1)(C(=O)O)C)C
• Canonical SMILES: O=C([C@H]1C[C@@](N([C@H]1c1ccccc1)C)(C)C(=O)O)N1CCOCC1
• InChI: InChI=1S/C18H24N2O4/c1-18(17(22)23)12-14(16(21)20-8-10-24-11-9-20)15(19(18)2)13-6-4-3-5-7-13/h3-7,14-15H,8-12H2,1-2H3,(H,22,23)/t14-,15-,18-/m0/s1
• InChIKey: BWXBIYNEWGCZRY-MPGHIAIKSA-N

名称和登记号

名称

• IUPAC标准名: (2S,4S,5R)-1,2-dimethyl-4-(morpholine-4-carbonyl)-5-phenylpyrrolidine-2-carboxylic acid
• IUPAC传统名: (2S,4S,5R)-1,2-dimethyl-4-(morpholine-4-carbonyl)-5-phenylpyrrolidine-2-carboxylic acid
• 别名: (2S*,4S*,5R*)-1,2-dimethyl-4-(morpholin-4-ylcarbonyl)-5-phenylpyrrolidine-2-carboxylic acid

理论计算性质

JChem

• Acid pKa: 1.5929706
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.4271711
• LogD (pH = 7.4): -1.4278116
• Log P: -1.4271594
• 摩尔折射率: 89.1311 cm^3
• 极化性: 34.92694 Å^3
• 极化表面积: 70.08 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.49
• LOG S: -4.97
• 极化表面积: 70.08 Å^2
• 可自由旋转的化学键: 3