(3S,4S)-N-[4-(furan-2-yl)phenyl]-3,4-bis(hydroxymethyl)pyrrolidine-1-carboxamide

• ChemBase编号: 790328
• 分子式: C17H20N2O4
• 平均质量: 316.3517
• 单一同位素质量: 316.14230713
• SMILES: N1(C(=O)Nc2ccc(c3occc3)cc2)C[C@H]([C@@H](C1)CO)CO
• Canonical SMILES: OC[C@@H]1CN(C[C@H]1CO)C(=O)Nc1ccc(cc1)c1ccco1
• InChI: InChI=1S/C17H20N2O4/c20-10-13-8-19(9-14(13)11-21)17(22)18-15-5-3-12(4-6-15)16-2-1-7-23-16/h1-7,13-14,20-21H,8-11H2,(H,18,22)/t13-,14-/m0/s1
• InChIKey: DZJUHAPFNYLJIU-KBPBESRZSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4S)-N-[4-(furan-2-yl)phenyl]-3,4-bis(hydroxymethyl)pyrrolidine-1-carboxamide
• IUPAC传统名: (3S,4S)-N-[4-(furan-2-yl)phenyl]-3,4-bis(hydroxymethyl)pyrrolidine-1-carboxamide
• 别名: (3S*,4S*)-N-[4-(2-furyl)phenyl]-3,4-bis(hydroxymethyl)pyrrolidine-1-carboxamide

理论计算性质

Provided by Chembridge

• 质子供体: 3
• Log P: 0.46
• LOG S: -1.9
• 极化表面积: 85.94 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 4

JChem

• LogD (pH = 5.5): 0.3777341
• LogD (pH = 7.4): 0.3777332
• Log P: 0.37773412
• 摩尔折射率: 87.0622 cm^3
• 极化性: 33.87756 Å^3
• 极化表面积: 85.94 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• Acid pKa: 13.043412
• 质子受体: 3
• 质子供体: 3