(2S,4S,5R)-4-(2,2-dimethylpyrrolidine-1-carbonyl)-2-ethyl-5-(4-methoxyphenyl)-1-methylpyrrolidine-2-carboxylic acid

• ChemBase编号: 567565
• 分子式: C22H32N2O4
• 平均质量: 388.50048
• 单一同位素质量: 388.23620751
• SMILES: [C@@H]1(C(=O)N2C(CCC2)(C)C)[C@@H](N([C@@](C1)(C(=O)O)CC)C)c1ccc(cc1)OC
• Canonical SMILES: CC[C@]1(C[C@@H]([C@@H](N1C)c1ccc(cc1)OC)C(=O)N1CCCC1(C)C)C(=O)O
• InChI: InChI=1S/C22H32N2O4/c1-6-22(20(26)27)14-17(19(25)24-13-7-12-21(24,2)3)18(23(22)4)15-8-10-16(28-5)11-9-15/h8-11,17-18H,6-7,12-14H2,1-5H3,(H,26,27)/t17-,18-,22-/m0/s1
• InChIKey: GXOOAMBNWCCVNB-SPEDKVCISA-N

名称和登记号

名称

• IUPAC标准名: (2S,4S,5R)-4-(2,2-dimethylpyrrolidine-1-carbonyl)-2-ethyl-5-(4-methoxyphenyl)-1-methylpyrrolidine-2-carboxylic acid
• IUPAC传统名: (2S,4S,5R)-4-(2,2-dimethylpyrrolidine-1-carbonyl)-2-ethyl-5-(4-methoxyphenyl)-1-methylpyrrolidine-2-carboxylic acid
• 别名: (2S*,4S*,5R*)-4-[(2,2-dimethylpyrrolidin-1-yl)carbonyl]-2-ethyl-5-(4-methoxyphenyl)-1-methylpyrrolidine-2-carboxylic acid

理论计算性质

JChem

• Acid pKa: 1.5287766
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.25920174
• LogD (pH = 7.4): 0.25818098
• Log P: 0.2591989
• 摩尔折射率: 107.6418 cm^3
• 极化性: 42.260082 Å^3
• 极化表面积: 70.08 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: 1
• Log P: 3.46
• LOG S: -7.06
• 极化表面积: 70.08 Å^2
• 可自由旋转的化学键: 5