(3S,4S)-1-[4-(3-hydroxy-3-methylbutyl)benzoyl]-4-(propan-2-yloxy)pyrrolidin-3-ol

• ChemBase编号: 580538
• 分子式: C19H29NO4
• 平均质量: 335.43786
• 单一同位素质量: 335.20965841
• SMILES: N1(C(=O)c2ccc(cc2)CCC(O)(C)C)C[C@@H]([C@H](C1)O)OC(C)C
• Canonical SMILES: CC(O[C@H]1CN(C[C@@H]1O)C(=O)c1ccc(cc1)CCC(O)(C)C)C
• InChI: InChI=1S/C19H29NO4/c1-13(2)24-17-12-20(11-16(17)21)18(22)15-7-5-14(6-8-15)9-10-19(3,4)23/h5-8,13,16-17,21,23H,9-12H2,1-4H3/t16-,17-/m0/s1
• InChIKey: JXCWWYNPXVQPMK-IRXDYDNUSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4S)-1-[4-(3-hydroxy-3-methylbutyl)benzoyl]-4-(propan-2-yloxy)pyrrolidin-3-ol
• IUPAC传统名: (3S,4S)-1-[4-(3-hydroxy-3-methylbutyl)benzoyl]-4-isopropoxypyrrolidin-3-ol
• 别名: (3S*,4S*)-1-[4-(3-hydroxy-3-methylbutyl)benzoyl]-4-isopropoxy-3-pyrrolidinol

理论计算性质

JChem

• Acid pKa: 13.759912
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.9185846
• LogD (pH = 7.4): 1.9185845
• Log P: 1.9185847
• 摩尔折射率: 94.0333 cm^3
• 极化性: 36.391014 Å^3
• 极化表面积: 70.0 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: 0.2
• LOG S: -1.82
• 极化表面积: 70.0 Å^2
• 可自由旋转的化学键: 6