(3S,4S)-4-cyclopropyl-1-(2,5-dimethylfuran-3-carbonyl)pyrrolidine-3-carboxylic acid

• ChemBase编号: 400221
• 分子式: C15H19NO4
• 平均质量: 277.31566
• 单一同位素质量: 277.13140809
• SMILES: c1(C(=O)N2C[C@H]([C@@H](C2)C2CC2)C(=O)O)c(oc(c1)C)C
• Canonical SMILES: Cc1cc(c(o1)C)C(=O)N1C[C@H]([C@@H](C1)C1CC1)C(=O)O
• InChI: InChI=1S/C15H19NO4/c1-8-5-11(9(2)20-8)14(17)16-6-12(10-3-4-10)13(7-16)15(18)19/h5,10,12-13H,3-4,6-7H2,1-2H3,(H,18,19)/t12-,13+/m0/s1
• InChIKey: MSGQLKCMAWXUCP-QWHCGFSZSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4S)-4-cyclopropyl-1-(2,5-dimethylfuran-3-carbonyl)pyrrolidine-3-carboxylic acid
• IUPAC传统名: (3S,4S)-4-cyclopropyl-1-(2,5-dimethylfuran-3-carbonyl)pyrrolidine-3-carboxylic acid
• 别名: (3S*,4S*)-4-cyclopropyl-1-(2,5-dimethyl-3-furoyl)-3-pyrrolidinecarboxylic acid

理论计算性质

JChem

• Acid pKa: 4.482519
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.1719107
• LogD (pH = 7.4): -1.5951729
• Log P: 1.2278905
• 摩尔折射率: 73.1885 cm^3
• 极化性: 27.428875 Å^3
• 极化表面积: 70.75 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.62
• LOG S: -2.61
• 极化表面积: 70.75 Å^2
• 可自由旋转的化学键: 3