(3S,4S)-N-(2-benzylphenyl)-3-hydroxy-4-(propan-2-yloxy)pyrrolidine-1-carboxamide

• ChemBase编号: 760968
• 分子式: C21H26N2O3
• 平均质量: 354.44274
• 单一同位素质量: 354.1943427
• SMILES: N1(C(=O)Nc2c(Cc3ccccc3)cccc2)C[C@@H]([C@H](C1)O)OC(C)C
• Canonical SMILES: CC(O[C@H]1CN(C[C@@H]1O)C(=O)Nc1ccccc1Cc1ccccc1)C
• InChI: InChI=1S/C21H26N2O3/c1-15(2)26-20-14-23(13-19(20)24)21(25)22-18-11-7-6-10-17(18)12-16-8-4-3-5-9-16/h3-11,15,19-20,24H,12-14H2,1-2H3,(H,22,25)/t19-,20-/m0/s1
• InChIKey: TUFRBEKWUSBIHU-PMACEKPBSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4S)-N-(2-benzylphenyl)-3-hydroxy-4-(propan-2-yloxy)pyrrolidine-1-carboxamide
• IUPAC传统名: (3S,4S)-N-(2-benzylphenyl)-3-hydroxy-4-isopropoxypyrrolidine-1-carboxamide
• 别名: (3S*,4S*)-N-(2-benzylphenyl)-3-hydroxy-4-isopropoxypyrrolidine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 13.186479
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 3.4008715
• LogD (pH = 7.4): 3.4008708
• Log P: 3.4008715
• 摩尔折射率: 103.0029 cm^3
• 极化性: 39.331768 Å^3
• 极化表面积: 61.8 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: 3
• 质子供体: 2
• Log P: 2.3
• LOG S: -3.75
• 极化表面积: 61.8 Å^2
• 可自由旋转的化学键: 5