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

• ChemBase编号: 792244
• 分子式: C14H17NO5
• 平均质量: 279.28848
• 单一同位素质量: 279.11067265
• SMILES: N1(C(=O)c2oc(cc2)OC)C[C@H]([C@@H](C1)C1CC1)C(=O)O
• Canonical SMILES: COc1ccc(o1)C(=O)N1C[C@H]([C@@H](C1)C1CC1)C(=O)O
• InChI: InChI=1S/C14H17NO5/c1-19-12-5-4-11(20-12)13(16)15-6-9(8-2-3-8)10(7-15)14(17)18/h4-5,8-10H,2-3,6-7H2,1H3,(H,17,18)/t9-,10+/m0/s1
• InChIKey: ILEGULNHDJPRTE-VHSXEESVSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.998918
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.83013195
• LogD (pH = 7.4): -2.4793017
• Log P: 0.68038875
• 摩尔折射率: 68.4831 cm^3
• 极化性: 26.484184 Å^3
• 极化表面积: 79.98 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: 5
• 质子供体: 1
• Log P: 1.58
• LOG S: -2.59
• 极化表面积: 79.98 Å^2
• 可自由旋转的化学键: 4