(3S,4S)-1-[(5-cyano-1-ethyl-1H-pyrrol-3-yl)methyl]-4-propylpyrrolidine-3-carboxylic acid

• ChemBase编号: 386510
• 分子式: C16H23N3O2
• 平均质量: 289.37272
• 单一同位素质量: 289.17902699
• SMILES: [C@H]1(C(=O)O)[C@@H](CN(C1)Cc1cn(c(c1)C#N)CC)CCC
• Canonical SMILES: CCC[C@@H]1CN(C[C@H]1C(=O)O)Cc1cc(n(c1)CC)C#N
• InChI: InChI=1S/C16H23N3O2/c1-3-5-13-10-18(11-15(13)16(20)21)8-12-6-14(7-17)19(4-2)9-12/h6,9,13,15H,3-5,8,10-11H2,1-2H3,(H,20,21)/t13-,15-/m1/s1
• InChIKey: DHVPDKRSFXAKKB-UKRRQHHQSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4S)-1-[(5-cyano-1-ethyl-1H-pyrrol-3-yl)methyl]-4-propylpyrrolidine-3-carboxylic acid
• IUPAC传统名: (3S,4S)-1-[(5-cyano-1-ethylpyrrol-3-yl)methyl]-4-propylpyrrolidine-3-carboxylic acid
• 别名: (3S*,4S*)-1-[(5-cyano-1-ethyl-1H-pyrrol-3-yl)methyl]-4-propyl-3-pyrrolidinecarboxylic acid

理论计算性质

JChem

• Acid pKa: 3.0647123
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.34203127
• LogD (pH = 7.4): -0.34495872
• Log P: -0.34124595
• 摩尔折射率: 81.9044 cm^3
• 极化性: 31.355484 Å^3
• 极化表面积: 69.26 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: 4
• 质子供体: 1
• Log P: 2.04
• LOG S: -5.39
• 极化表面积: 69.26 Å^2
• 可自由旋转的化学键: 6