(3S,4S)-N-[3-(benzyloxy)phenyl]-3-hydroxy-4-(propan-2-yloxy)pyrrolidine-1-carboxamide

• ChemBase编号: 352335
• 分子式: C21H26N2O4
• 平均质量: 370.44214
• 单一同位素质量: 370.18925732
• SMILES: N1(C(=O)Nc2cc(OCc3ccccc3)ccc2)C[C@@H]([C@H](C1)O)OC(C)C
• Canonical SMILES: CC(O[C@H]1CN(C[C@@H]1O)C(=O)Nc1cccc(c1)OCc1ccccc1)C
• InChI: InChI=1S/C21H26N2O4/c1-15(2)27-20-13-23(12-19(20)24)21(25)22-17-9-6-10-18(11-17)26-14-16-7-4-3-5-8-16/h3-11,15,19-20,24H,12-14H2,1-2H3,(H,22,25)/t19-,20-/m0/s1
• InChIKey: NUCVRSBEOVCFEW-PMACEKPBSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4S)-N-[3-(benzyloxy)phenyl]-3-hydroxy-4-(propan-2-yloxy)pyrrolidine-1-carboxamide
• IUPAC传统名: (3S,4S)-N-[3-(benzyloxy)phenyl]-3-hydroxy-4-isopropoxypyrrolidine-1-carboxamide
• 别名: (3S*,4S*)-N-[3-(benzyloxy)phenyl]-3-hydroxy-4-isopropoxypyrrolidine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 12.90845
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.8758793
• LogD (pH = 7.4): 2.875878
• Log P: 2.8758793
• 摩尔折射率: 104.3415 cm^3
• 极化性: 40.085766 Å^3
• 极化表面积: 71.03 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.38
• LOG S: -3.93
• 极化表面积: 71.03 Å^2
• 可自由旋转的化学键: 6