N-[(3S,4R)-1-[4-(4-hydroxyphenyl)benzoyl]-4-(propan-2-yl)pyrrolidin-3-yl]acetamide

• ChemBase编号: 521553
• 分子式: C22H26N2O3
• 平均质量: 366.45344
• 单一同位素质量: 366.1943427
• SMILES: N1(C(=O)c2ccc(c3ccc(cc3)O)cc2)C[C@H]([C@@H](C1)NC(=O)C)C(C)C
• Canonical SMILES: CC(=O)N[C@@H]1CN(C[C@H]1C(C)C)C(=O)c1ccc(cc1)c1ccc(cc1)O
• InChI: InChI=1S/C22H26N2O3/c1-14(2)20-12-24(13-21(20)23-15(3)25)22(27)18-6-4-16(5-7-18)17-8-10-19(26)11-9-17/h4-11,14,20-21,26H,12-13H2,1-3H3,(H,23,25)/t20-,21+/m0/s1
• InChIKey: SVVDFJQJFFYLIK-LEWJYISDSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3S,4R)-1-[4-(4-hydroxyphenyl)benzoyl]-4-(propan-2-yl)pyrrolidin-3-yl]acetamide
• IUPAC传统名: N-[(3S,4R)-1-[4-(4-hydroxyphenyl)benzoyl]-4-isopropylpyrrolidin-3-yl]acetamide
• 别名: N-{(3S*,4R*)-1-[(4'-hydroxy-4-biphenylyl)carbonyl]-4-isopropyl-3-pyrrolidinyl}acetamide

理论计算性质

JChem

• Acid pKa: 9.834535
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.795854
• LogD (pH = 7.4): 2.7942898
• Log P: 2.7958744
• 摩尔折射率: 105.5731 cm^3
• 极化性: 41.76554 Å^3
• 极化表面积: 69.64 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 1.51
• LOG S: -2.58
• 极化表面积: 69.64 Å^2
• 可自由旋转的化学键: 4