1-(4-{2-[(3S,4S)-3-hydroxy-4-(propan-2-yloxy)pyrrolidin-1-yl]-2-oxoethoxy}phenyl)propan-1-one

• ChemBase编号: 634920
• 分子式: C18H25NO5
• 平均质量: 335.3948
• 单一同位素质量: 335.17327291
• SMILES: N1(C(=O)COc2ccc(C(=O)CC)cc2)C[C@@H]([C@H](C1)O)OC(C)C
• Canonical SMILES: CCC(=O)c1ccc(cc1)OCC(=O)N1C[C@@H]([C@H](C1)O)OC(C)C
• InChI: InChI=1S/C18H25NO5/c1-4-15(20)13-5-7-14(8-6-13)23-11-18(22)19-9-16(21)17(10-19)24-12(2)3/h5-8,12,16-17,21H,4,9-11H2,1-3H3/t16-,17-/m0/s1
• InChIKey: CNVFGYCVPHAKNX-IRXDYDNUSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-{2-[(3S,4S)-3-hydroxy-4-(propan-2-yloxy)pyrrolidin-1-yl]-2-oxoethoxy}phenyl)propan-1-one
• IUPAC传统名: 1-(4-{2-[(3S,4S)-3-hydroxy-4-isopropoxypyrrolidin-1-yl]-2-oxoethoxy}phenyl)propan-1-one
• 别名: 1-(4-{2-[(3S*,4S*)-3-hydroxy-4-isopropoxypyrrolidin-1-yl]-2-oxoethoxy}phenyl)propan-1-one

理论计算性质

JChem

• Acid pKa: 13.769739
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.1764654
• LogD (pH = 7.4): 1.1764652
• Log P: 1.1764654
• 摩尔折射率: 89.1257 cm^3
• 极化性: 34.97784 Å^3
• 极化表面积: 76.07 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.47
• LOG S: -3.75
• 极化表面积: 76.07 Å^2
• 可自由旋转的化学键: 7