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

• ChemBase编号: 680679
• 分子式: C20H30N2O4
• 平均质量: 362.4632
• 单一同位素质量: 362.22055745
• SMILES: N1(C(=O)c2ccc(cc2)CCC(O)(C)C)C[C@@H]([C@H](C1)O)N1CCOCC1
• Canonical SMILES: O[C@H]1CN(C[C@@H]1N1CCOCC1)C(=O)c1ccc(cc1)CCC(O)(C)C
• InChI: InChI=1S/C20H30N2O4/c1-20(2,25)8-7-15-3-5-16(6-4-15)19(24)22-13-17(18(23)14-22)21-9-11-26-12-10-21/h3-6,17-18,23,25H,7-14H2,1-2H3/t17-,18-/m0/s1
• InChIKey: KLOKZQULRFCMTH-ROUUACIJSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.139487
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.36555198
• LogD (pH = 7.4): 0.97497183
• Log P: 0.9923213
• 摩尔折射率: 100.916 cm^3
• 极化性: 39.034683 Å^3
• 极化表面积: 73.24 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: -0.91
• LOG S: -2.38
• 极化表面积: 73.24 Å^2
• 可自由旋转的化学键: 5