(3S,4R)-1-{3-[4-(dimethylamino)phenyl]propanoyl}-4-phenylpyrrolidine-3-carboxylic acid

• ChemBase编号: 502292
• 分子式: C22H26N2O3
• 平均质量: 366.45344
• 单一同位素质量: 366.1943427
• SMILES: [C@@H]1([C@@H](CN(C1)C(=O)CCc1ccc(N(C)C)cc1)c1ccccc1)C(=O)O
• Canonical SMILES: CN(c1ccc(cc1)CCC(=O)N1C[C@H]([C@@H](C1)C(=O)O)c1ccccc1)C
• InChI: InChI=1S/C22H26N2O3/c1-23(2)18-11-8-16(9-12-18)10-13-21(25)24-14-19(20(15-24)22(26)27)17-6-4-3-5-7-17/h3-9,11-12,19-20H,10,13-15H2,1-2H3,(H,26,27)/t19-,20+/m0/s1
• InChIKey: WHXSXEQLNAPLIO-VQTJNVASSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4R)-1-{3-[4-(dimethylamino)phenyl]propanoyl}-4-phenylpyrrolidine-3-carboxylic acid
• IUPAC传统名: (3S,4R)-1-{3-[4-(dimethylamino)phenyl]propanoyl}-4-phenylpyrrolidine-3-carboxylic acid
• 别名: (3S*,4R*)-1-{3-[4-(dimethylamino)phenyl]propanoyl}-4-phenylpyrrolidine-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 4.321673
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.9034808
• LogD (pH = 7.4): 0.23960955
• Log P: 2.1702845
• 摩尔折射率: 106.2043 cm^3
• 极化性: 40.464348 Å^3
• 极化表面积: 60.85 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: 3
• 质子供体: 1
• Log P: 3.55
• LOG S: -4.9
• 极化表面积: 60.85 Å^2
• 可自由旋转的化学键: 6