(3S,4S)-4-(dimethylamino)-1-[3-(3-hydroxy-3-methylbutyl)benzoyl]pyrrolidin-3-ol

• ChemBase编号: 616772
• 分子式: C18H28N2O3
• 平均质量: 320.42652
• 单一同位素质量: 320.20999277
• SMILES: N1(C(=O)c2cc(CCC(O)(C)C)ccc2)C[C@@H]([C@H](C1)O)N(C)C
• Canonical SMILES: CN([C@H]1CN(C[C@@H]1O)C(=O)c1cccc(c1)CCC(O)(C)C)C
• InChI: InChI=1S/C18H28N2O3/c1-18(2,23)9-8-13-6-5-7-14(10-13)17(22)20-11-15(19(3)4)16(21)12-20/h5-7,10,15-16,21,23H,8-9,11-12H2,1-4H3/t15-,16-/m0/s1
• InChIKey: VQYXYGGPAKUUKU-HOTGVXAUSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.1407
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.482756
• LogD (pH = 7.4): 0.29023206
• Log P: 1.2108217
• 摩尔折射率: 91.8415 cm^3
• 极化性: 35.37633 Å^3
• 极化表面积: 64.01 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: 2
• Log P: -0.65
• LOG S: -2.29
• 极化表面积: 64.01 Å^2
• 可自由旋转的化学键: 5