(3S,4S)-1-[(5-cyano-1,2-dimethyl-1H-pyrrol-3-yl)methyl]-4-cyclopropylpyrrolidine-3-carboxylic acid

• ChemBase编号: 556185
• 分子式: C16H21N3O2
• 平均质量: 287.35684
• 单一同位素质量: 287.16337693
• SMILES: c1(c(n(c(c1)C#N)C)C)CN1C[C@H]([C@H](C2CC2)C1)C(=O)O
• Canonical SMILES: N#Cc1cc(c(n1C)C)CN1C[C@H]([C@@H](C1)C1CC1)C(=O)O
• InChI: InChI=1S/C16H21N3O2/c1-10-12(5-13(6-17)18(10)2)7-19-8-14(11-3-4-11)15(9-19)16(20)21/h5,11,14-15H,3-4,7-9H2,1-2H3,(H,20,21)/t14-,15+/m0/s1
• InChIKey: XFTCRHFKJWCFRO-LSDHHAIUSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4S)-1-[(5-cyano-1,2-dimethyl-1H-pyrrol-3-yl)methyl]-4-cyclopropylpyrrolidine-3-carboxylic acid
• IUPAC传统名: (3S,4S)-1-[(5-cyano-1,2-dimethylpyrrol-3-yl)methyl]-4-cyclopropylpyrrolidine-3-carboxylic acid
• 别名: (3S*,4S*)-1-[(5-cyano-1,2-dimethyl-1H-pyrrol-3-yl)methyl]-4-cyclopropyl-3-pyrrolidinecarboxylic acid

理论计算性质

JChem

• Acid pKa: 3.1378083
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.1210345
• LogD (pH = 7.4): -1.1212482
• Log P: -1.1200155
• 摩尔折射率: 80.4509 cm^3
• 极化性: 30.555878 Å^3
• 极化表面积: 69.26 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: 1
• Log P: 1.27
• LOG S: -4.72
• 极化表面积: 69.26 Å^2
• 可自由旋转的化学键: 4