methyl (2S,4S,5R)-4-[(2-hydroxyethyl)(methyl)carbamoyl]-1,2-dimethyl-5-phenylpyrrolidine-2-carboxylate

• ChemBase编号: 323372
• 分子式: C18H26N2O4
• 平均质量: 334.41004
• 单一同位素质量: 334.18925732
• SMILES: N1([C@@](C[C@@H]([C@@H]1c1ccccc1)C(=O)N(CCO)C)(C(=O)OC)C)C
• Canonical SMILES: OCCN(C(=O)[C@H]1C[C@@](N([C@H]1c1ccccc1)C)(C)C(=O)OC)C
• InChI: InChI=1S/C18H26N2O4/c1-18(17(23)24-4)12-14(16(22)19(2)10-11-21)15(20(18)3)13-8-6-5-7-9-13/h5-9,14-15,21H,10-12H2,1-4H3/t14-,15-,18-/m0/s1
• InChIKey: GGBLWYZSTHBMBI-MPGHIAIKSA-N

名称和登记号

名称

• IUPAC标准名: methyl (2S,4S,5R)-4-[(2-hydroxyethyl)(methyl)carbamoyl]-1,2-dimethyl-5-phenylpyrrolidine-2-carboxylate
• IUPAC传统名: methyl (2S,4S,5R)-4-[(2-hydroxyethyl)(methyl)carbamoyl]-1,2-dimethyl-5-phenylpyrrolidine-2-carboxylate
• 别名: methyl (2S*,4S*,5R*)-4-{[(2-hydroxyethyl)(methyl)amino]carbonyl}-1,2-dimethyl-5-phenyl-2-pyrrolidinecarboxylate

理论计算性质

JChem

• Acid pKa: 15.574835
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.96517
• LogD (pH = 7.4): 0.651103
• Log P: 0.97776616
• 摩尔折射率: 91.118 cm^3
• 极化性: 35.826225 Å^3
• 极化表面积: 70.08 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.94
• LOG S: -1.68
• 极化表面积: 70.08 Å^2
• 可自由旋转的化学键: 5