(3S,4S)-4-cyclopropyl-1-[5-(methoxymethyl)furan-2-carbonyl]pyrrolidine-3-carboxylic acid

• ChemBase编号: 829634
• 分子式: C15H19NO5
• 平均质量: 293.31506
• 单一同位素质量: 293.12632271
• SMILES: N1(C(=O)c2oc(cc2)COC)C[C@H]([C@@H](C1)C1CC1)C(=O)O
• Canonical SMILES: COCc1ccc(o1)C(=O)N1C[C@H]([C@@H](C1)C1CC1)C(=O)O
• InChI: InChI=1S/C15H19NO5/c1-20-8-10-4-5-13(21-10)14(17)16-6-11(9-2-3-9)12(7-16)15(18)19/h4-5,9,11-12H,2-3,6-8H2,1H3,(H,18,19)/t11-,12+/m0/s1
• InChIKey: XAYRCUZSCJUFJV-NWDGAFQWSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 4.171652
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.8010033
• LogD (pH = 7.4): -2.5079963
• Log P: 0.54454684
• 摩尔折射率: 74.2112 cm^3
• 极化性: 28.312956 Å^3
• 极化表面积: 79.98 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.6
• LOG S: -1.85
• 极化表面积: 79.98 Å^2
• 可自由旋转的化学键: 5