5-methyl-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: 673787
• 分子式: C22H28N2O2
• 平均质量: 352.46992
• 单一同位素质量: 352.21507815
• SMILES: N1([C@@H](C=CC[C@H]1CC=C)c1ccccc1)C(=O)CCC1(NC(=O)CC1)C
• Canonical SMILES: C=CC[C@@H]1CC=C[C@H](N1C(=O)CCC1(C)CCC(=O)N1)c1ccccc1
• InChI: InChI=1S/C22H28N2O2/c1-3-8-18-11-7-12-19(17-9-5-4-6-10-17)24(18)21(26)14-16-22(2)15-13-20(25)23-22/h3-7,9-10,12,18-19H,1,8,11,13-16H2,2H3,(H,23,25)/t18-,19+,22?/m1/s1
• InChIKey: GKBMRHIOOXQHCX-DKPCLATOSA-N

名称和登记号

名称

• IUPAC标准名: 5-methyl-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-methyl-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-methyl-2-pyrrolidinone

理论计算性质

JChem

• LogD (pH = 7.4): 2.9130714
• Log P: 2.9130714
• 摩尔折射率: 104.6962 cm^3
• 极化性: 40.271492 Å^3
• 极化表面积: 49.41 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• Acid pKa: 14.542018
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.9130697

Provided by Chembridge

• Log P: 2.64
• LOG S: -3.5
• 极化表面积: 49.41 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 2
• 质子供体: 1