(2S,4R)-4-(dimethylamino)-1-(5-phenyl-1H-pyrrole-2-carbonyl)pyrrolidine-2-carboxylic acid

• ChemBase编号: 698194
• 分子式: C18H21N3O3
• 平均质量: 327.37764
• 单一同位素质量: 327.15829155
• SMILES: N1(C(=O)c2[nH]c(cc2)c2ccccc2)[C@@H](C[C@H](C1)N(C)C)C(=O)O
• Canonical SMILES: CN([C@@H]1C[C@H](N(C1)C(=O)c1ccc([nH]1)c1ccccc1)C(=O)O)C
• InChI: InChI=1S/C18H21N3O3/c1-20(2)13-10-16(18(23)24)21(11-13)17(22)15-9-8-14(19-15)12-6-4-3-5-7-12/h3-9,13,16,19H,10-11H2,1-2H3,(H,23,24)/t13-,16+/m1/s1
• InChIKey: GZJJSVPZTBZJJK-CJNGLKHVSA-N

名称和登记号

名称

• IUPAC标准名: (2S,4R)-4-(dimethylamino)-1-(5-phenyl-1H-pyrrole-2-carbonyl)pyrrolidine-2-carboxylic acid
• IUPAC传统名: (2S,4R)-4-(dimethylamino)-1-(5-phenyl-1H-pyrrole-2-carbonyl)pyrrolidine-2-carboxylic acid
• 别名: (2S,4R)-4-(dimethylamino)-1-[(5-phenyl-1H-pyrrol-2-yl)carbonyl]pyrrolidine-2-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.6266954
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.2392544
• LogD (pH = 7.4): -1.2462271
• Log P: -1.2363133
• 摩尔折射率: 90.9954 cm^3
• 极化性: 36.007057 Å^3
• 极化表面积: 76.64 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: -0.11
• LOG S: -2.81
• 极化表面积: 76.64 Å^2
• 可自由旋转的化学键: 4