5-(furan-2-ylmethyl)-5-{3-oxo-3-[(2R,6S)-6-phenyl-2-(prop-2-en-1-yl)-1,2,3,6-tetrahydropyridin-1-yl]propyl}pyrrolidin-2-one

• ChemBase编号: 829362
• 分子式: C26H30N2O3
• 平均质量: 418.528
• 单一同位素质量: 418.22564283
• SMILES: N1([C@@H](C=CC[C@H]1CC=C)c1ccccc1)C(=O)CCC1(NC(=O)CC1)Cc1occc1
• Canonical SMILES: C=CC[C@@H]1CC=C[C@H](N1C(=O)CCC1(CCC(=O)N1)Cc1ccco1)c1ccccc1
• InChI: InChI=1S/C26H30N2O3/c1-2-8-21-11-6-13-23(20-9-4-3-5-10-20)28(21)25(30)15-17-26(16-14-24(29)27-26)19-22-12-7-18-31-22/h2-7,9-10,12-13,18,21,23H,1,8,11,14-17,19H2,(H,27,29)/t21-,23+,26?/m1/s1
• InChIKey: AZLDERKXMKPQKL-KCMCBEJSSA-N

名称和登记号

名称

• IUPAC标准名: 5-(furan-2-ylmethyl)-5-{3-oxo-3-[(2R,6S)-6-phenyl-2-(prop-2-en-1-yl)-1,2,3,6-tetrahydropyridin-1-yl]propyl}pyrrolidin-2-one
• IUPAC传统名: 5-(furan-2-ylmethyl)-5-{3-oxo-3-[(2S,6R)-2-phenyl-6-(prop-2-en-1-yl)-5,6-dihydro-2H-pyridin-1-yl]propyl}pyrrolidin-2-one
• 别名: 5-{3-[(2R*,6S*)-2-allyl-6-phenyl-3,6-dihydro-1(2H)-pyridinyl]-3-oxopropyl}-5-(2-furylmethyl)-2-pyrrolidinone

理论计算性质

JChem

• Acid pKa: 14.116766
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.4009414
• LogD (pH = 7.4): 3.4009428
• Log P: 3.400943
• 摩尔折射率: 121.8165 cm^3
• 极化性: 46.72385 Å^3
• 极化表面积: 62.55 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.39
• LOG S: -3.97
• 极化表面积: 62.55 Å^2
• 可自由旋转的化学键: 8