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

• ChemBase编号: 432405
• 分子式: C19H23N3O4
• 平均质量: 357.40362
• 单一同位素质量: 357.16885623
• SMILES: N1(C(=O)Nc2c(Oc3cnccc3)cccc2)C[C@@H]([C@H](C1)O)OC(C)C
• Canonical SMILES: CC(O[C@H]1CN(C[C@@H]1O)C(=O)Nc1ccccc1Oc1cccnc1)C
• InChI: InChI=1S/C19H23N3O4/c1-13(2)25-18-12-22(11-16(18)23)19(24)21-15-7-3-4-8-17(15)26-14-6-5-9-20-10-14/h3-10,13,16,18,23H,11-12H2,1-2H3,(H,21,24)/t16-,18-/m0/s1
• InChIKey: ZXEMTFYOYGSWTC-WMZOPIPTSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.734969
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.5452111
• LogD (pH = 7.4): 1.5910479
• Log P: 1.5916922
• 摩尔折射率: 97.3496 cm^3
• 极化性: 37.42658 Å^3
• 极化表面积: 83.92 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: 5
• 质子供体: 2
• Log P: 1.22
• LOG S: -2.85
• 极化表面积: 83.92 Å^2
• 可自由旋转的化学键: 5