(3S,4S)-1-[(5-methylfuran-2-yl)methyl]-4-(propan-2-yl)pyrrolidine-3-carboxylic acid

• ChemBase编号: 635615
• 分子式: C14H21NO3
• 平均质量: 251.32144
• 单一同位素质量: 251.15214354
• SMILES: [C@@H]1([C@@H](CN(C1)Cc1oc(cc1)C)C(C)C)C(=O)O
• Canonical SMILES: Cc1ccc(o1)CN1C[C@H]([C@@H](C1)C(C)C)C(=O)O
• InChI: InChI=1S/C14H21NO3/c1-9(2)12-7-15(8-13(12)14(16)17)6-11-5-4-10(3)18-11/h4-5,9,12-13H,6-8H2,1-3H3,(H,16,17)/t12-,13+/m0/s1
• InChIKey: MDVYURSRLWMSSV-QWHCGFSZSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4S)-1-[(5-methylfuran-2-yl)methyl]-4-(propan-2-yl)pyrrolidine-3-carboxylic acid
• IUPAC传统名: (3S,4S)-4-isopropyl-1-[(5-methylfuran-2-yl)methyl]pyrrolidine-3-carboxylic acid
• 别名: (3S*,4S*)-4-isopropyl-1-[(5-methyl-2-furyl)methyl]-3-pyrrolidinecarboxylic acid

理论计算性质

JChem

• Acid pKa: 3.8956478
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.68286836
• LogD (pH = 7.4): -0.6757256
• Log P: -0.6749279
• 摩尔折射率: 69.3894 cm^3
• 极化性: 26.849125 Å^3
• 极化表面积: 53.68 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: 2.4
• LOG S: -5.15
• 极化表面积: 53.68 Å^2
• 可自由旋转的化学键: 4