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

• ChemBase编号: 327995
• 分子式: C18H24N2O5
• 平均质量: 348.39356
• 单一同位素质量: 348.16852188
• SMILES: [C@@H]1([C@H](c2cc3c(OCO3)cc2)CN(C1)CC(=O)NC(C)(C)C)C(=O)O
• Canonical SMILES: O=C(NC(C)(C)C)CN1C[C@H]([C@@H](C1)c1ccc2c(c1)OCO2)C(=O)O
• InChI: InChI=1S/C18H24N2O5/c1-18(2,3)19-16(21)9-20-7-12(13(8-20)17(22)23)11-4-5-14-15(6-11)25-10-24-14/h4-6,12-13H,7-10H2,1-3H3,(H,19,21)(H,22,23)/t12-,13+/m0/s1
• InChIKey: WNVBYUJQBIXPEU-QWHCGFSZSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4R)-4-(2H-1,3-benzodioxol-5-yl)-1-[(tert-butylcarbamoyl)methyl]pyrrolidine-3-carboxylic acid
• IUPAC传统名: (3S,4R)-4-(2H-1,3-benzodioxol-5-yl)-1-[(tert-butylcarbamoyl)methyl]pyrrolidine-3-carboxylic acid
• 别名: (3S*,4R*)-4-(1,3-benzodioxol-5-yl)-1-[2-(tert-butylamino)-2-oxoethyl]-3-pyrrolidinecarboxylic acid

理论计算性质

JChem

• Acid pKa: 3.1631854
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -1.6690748
• LogD (pH = 7.4): -1.7767587
• Log P: -1.6715263
• 摩尔折射率: 90.5576 cm^3
• 极化性: 35.61582 Å^3
• 极化表面积: 88.1 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: 2
• Log P: 2.26
• LOG S: -3.67
• 极化表面积: 88.1 Å^2
• 可自由旋转的化学键: 5