(3S,4S)-1-[3-(4-hydroxyphenyl)benzoyl]-4-(pyrrolidin-1-yl)pyrrolidin-3-ol

• ChemBase编号: 790271
• 分子式: C21H24N2O3
• 平均质量: 352.42686
• 单一同位素质量: 352.17869264
• SMILES: N1(C(=O)c2cc(c3ccc(cc3)O)ccc2)C[C@@H]([C@H](C1)O)N1CCCC1
• Canonical SMILES: Oc1ccc(cc1)c1cccc(c1)C(=O)N1C[C@@H]([C@H](C1)O)N1CCCC1
• InChI: InChI=1S/C21H24N2O3/c24-18-8-6-15(7-9-18)16-4-3-5-17(12-16)21(26)23-13-19(20(25)14-23)22-10-1-2-11-22/h3-9,12,19-20,24-25H,1-2,10-11,13-14H2/t19-,20-/m0/s1
• InChIKey: FQBAXJSYVAJZHE-PMACEKPBSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4S)-1-[3-(4-hydroxyphenyl)benzoyl]-4-(pyrrolidin-1-yl)pyrrolidin-3-ol
• IUPAC传统名: (3S,4S)-1-[3-(4-hydroxyphenyl)benzoyl]-4-(pyrrolidin-1-yl)pyrrolidin-3-ol
• 别名: (3'S*,4'S*)-1'-[(4'-hydroxybiphenyl-3-yl)carbonyl]-1,3'-bipyrrolidin-4'-ol

理论计算性质

JChem

• Acid pKa: 9.873253
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.4180484
• LogD (pH = 7.4): 1.3524337
• Log P: 2.1643329
• 摩尔折射率: 101.2707 cm^3
• 极化性: 40.13364 Å^3
• 极化表面积: 64.01 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.55
• LOG S: -3.37
• 极化表面积: 64.01 Å^2
• 可自由旋转的化学键: 3