(2S,4S,5R)-1,2-dimethyl-4-[(oxan-4-ylmethyl)carbamoyl]-5-phenylpyrrolidine-2-carboxylic acid

• ChemBase编号: 828650
• 分子式: C20H28N2O4
• 平均质量: 360.44732
• 单一同位素质量: 360.20490739
• SMILES: N1([C@@](C[C@@H]([C@@H]1c1ccccc1)C(=O)NCC1CCOCC1)(C(=O)O)C)C
• Canonical SMILES: O=C([C@H]1C[C@@](N([C@H]1c1ccccc1)C)(C)C(=O)O)NCC1CCOCC1
• InChI: InChI=1S/C20H28N2O4/c1-20(19(24)25)12-16(17(22(20)2)15-6-4-3-5-7-15)18(23)21-13-14-8-10-26-11-9-14/h3-7,14,16-17H,8-13H2,1-2H3,(H,21,23)(H,24,25)/t16-,17-,20-/m0/s1
• InChIKey: OGYONVATXRHORS-ZWOKBUDYSA-N

名称和登记号

名称

• IUPAC标准名: (2S,4S,5R)-1,2-dimethyl-4-[(oxan-4-ylmethyl)carbamoyl]-5-phenylpyrrolidine-2-carboxylic acid
• IUPAC传统名: (2S,4S,5R)-1,2-dimethyl-4-[(oxan-4-ylmethyl)carbamoyl]-5-phenylpyrrolidine-2-carboxylic acid
• 别名: (2S*,4S*,5R*)-1,2-dimethyl-5-phenyl-4-{[(tetrahydro-2H-pyran-4-ylmethyl)amino]carbonyl}pyrrolidine-2-carboxylic acid

理论计算性质

JChem

• Acid pKa: 1.5837518
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.0105982
• LogD (pH = 7.4): -1.0111314
• Log P: -1.0105842
• 摩尔折射率: 98.4534 cm^3
• 极化性: 38.600346 Å^3
• 极化表面积: 78.87 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: 2
• Log P: 1.19
• LOG S: -4.91
• 极化表面积: 78.87 Å^2
• 可自由旋转的化学键: 5