(3S,4S)-N-(4-ethenylphenyl)-3-hydroxy-4-(pyrrolidin-1-yl)pyrrolidine-1-carboxamide

• ChemBase编号: 716877
• 分子式: C17H23N3O2
• 平均质量: 301.38342
• 单一同位素质量: 301.17902699
• SMILES: N1(C(=O)Nc2ccc(C=C)cc2)C[C@@H]([C@H](C1)O)N1CCCC1
• Canonical SMILES: C=Cc1ccc(cc1)NC(=O)N1C[C@@H]([C@H](C1)O)N1CCCC1
• InChI: InChI=1S/C17H23N3O2/c1-2-13-5-7-14(8-6-13)18-17(22)20-11-15(16(21)12-20)19-9-3-4-10-19/h2,5-8,15-16,21H,1,3-4,9-12H2,(H,18,22)/t15-,16-/m0/s1
• InChIKey: KXPPLOYZVJHBTK-HOTGVXAUSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4S)-N-(4-ethenylphenyl)-3-hydroxy-4-(pyrrolidin-1-yl)pyrrolidine-1-carboxamide
• IUPAC传统名: (3S,4S)-N-(4-ethenylphenyl)-3-hydroxy-4-(pyrrolidin-1-yl)pyrrolidine-1-carboxamide
• 别名: (3'S*,4'S*)-4'-hydroxy-N-(4-vinylphenyl)-1,3'-bipyrrolidine-1'-carboxamide

理论计算性质

JChem

• Acid pKa: 13.419641
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -1.0957397
• LogD (pH = 7.4): 0.66225815
• Log P: 1.743814
• 摩尔折射率: 88.3012 cm^3
• 极化性: 33.434692 Å^3
• 极化表面积: 55.81 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: 3
• 质子供体: 2
• Log P: 0.76
• LOG S: -2.05
• 极化表面积: 55.81 Å^2
• 可自由旋转的化学键: 3