(3S,4R)-4-(2H-1,3-benzodioxol-5-yl)-1-[(5-ethylfuran-2-yl)methyl]pyrrolidine-3-carboxylic acid

• ChemBase编号: 487819
• 分子式: C19H21NO5
• 平均质量: 343.37374
• 单一同位素质量: 343.14197278
• SMILES: [C@@H]1([C@H](c2cc3c(OCO3)cc2)CN(C1)Cc1oc(cc1)CC)C(=O)O
• Canonical SMILES: CCc1ccc(o1)CN1C[C@H]([C@@H](C1)C(=O)O)c1ccc2c(c1)OCO2
• InChI: InChI=1S/C19H21NO5/c1-2-13-4-5-14(25-13)8-20-9-15(16(10-20)19(21)22)12-3-6-17-18(7-12)24-11-23-17/h3-7,15-16H,2,8-11H2,1H3,(H,21,22)/t15-,16+/m0/s1
• InChIKey: HAELYCLMBDHOOF-JKSUJKDBSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4R)-4-(2H-1,3-benzodioxol-5-yl)-1-[(5-ethylfuran-2-yl)methyl]pyrrolidine-3-carboxylic acid
• IUPAC传统名: (3S,4R)-4-(2H-1,3-benzodioxol-5-yl)-1-[(5-ethylfuran-2-yl)methyl]pyrrolidine-3-carboxylic acid
• 别名: (3S*,4R*)-4-(1,3-benzodioxol-5-yl)-1-[(5-ethyl-2-furyl)methyl]pyrrolidine-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.3081398
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.12837723
• LogD (pH = 7.4): -0.13277386
• Log P: -0.12698469
• 摩尔折射率: 90.6257 cm^3
• 极化性: 35.245846 Å^3
• 极化表面积: 72.14 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: 6
• 质子供体: 1
• Log P: 3.08
• LOG S: -6.4
• 极化表面积: 72.14 Å^2
• 可自由旋转的化学键: 5