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

• ChemBase编号: 402103
• 分子式: C19H21FN2O4
• 平均质量: 360.3794432
• 单一同位素质量: 360.14853538
• SMILES: N1(C(=O)Nc2ccc(Oc3c(F)cccc3)cc2)C[C@H]([C@@H](C1)CO)CO
• Canonical SMILES: OC[C@@H]1CN(C[C@H]1CO)C(=O)Nc1ccc(cc1)Oc1ccccc1F
• InChI: InChI=1S/C19H21FN2O4/c20-17-3-1-2-4-18(17)26-16-7-5-15(6-8-16)21-19(25)22-9-13(11-23)14(10-22)12-24/h1-8,13-14,23-24H,9-12H2,(H,21,25)/t13-,14-/m0/s1
• InChIKey: FVZIDKCXSBEBEN-KBPBESRZSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.845335
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 1.3132513
• LogD (pH = 7.4): 1.3132511
• Log P: 1.3132513
• 摩尔折射率: 95.9923 cm^3
• 极化性: 36.101418 Å^3
• 极化表面积: 82.03 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: 4
• 质子供体: 3
• Log P: 0.72
• LOG S: -2.44
• 极化表面积: 82.03 Å^2
• 可自由旋转的化学键: 5