5-[(4-fluoro-3-methoxyphenyl)methyl]-5-{3-[(2R,6R)-6-methyl-2-(prop-2-en-1-yl)-1,2,3,6-tetrahydropyridin-1-yl]-3-oxopropyl}pyrrolidin-2-one

• ChemBase编号: 410393
• 分子式: C24H31FN2O3
• 平均质量: 414.5129432
• 单一同位素质量: 414.23187108
• SMILES: N1(C(=O)CCC2(NC(=O)CC2)Cc2cc(c(cc2)F)OC)[C@@H](C=CC[C@H]1CC=C)C
• Canonical SMILES: C=CC[C@@H]1CC=C[C@H](N1C(=O)CCC1(CCC(=O)N1)Cc1ccc(c(c1)OC)F)C
• InChI: InChI=1S/C24H31FN2O3/c1-4-6-19-8-5-7-17(2)27(19)23(29)12-14-24(13-11-22(28)26-24)16-18-9-10-20(25)21(15-18)30-3/h4-5,7,9-10,15,17,19H,1,6,8,11-14,16H2,2-3H3,(H,26,28)/t17-,19-,24?/m1/s1
• InChIKey: CAWZKVVLYOTNSB-IYDNLKSRSA-N

名称和登记号

名称

• IUPAC标准名: 5-[(4-fluoro-3-methoxyphenyl)methyl]-5-{3-[(2R,6R)-6-methyl-2-(prop-2-en-1-yl)-1,2,3,6-tetrahydropyridin-1-yl]-3-oxopropyl}pyrrolidin-2-one
• IUPAC传统名: 5-[(4-fluoro-3-methoxyphenyl)methyl]-5-{3-[(2R,6R)-2-methyl-6-(prop-2-en-1-yl)-5,6-dihydro-2H-pyridin-1-yl]-3-oxopropyl}pyrrolidin-2-one
• 别名: 5-{3-[(2R*,6R*)-2-allyl-6-methyl-3,6-dihydro-1(2H)-pyridinyl]-3-oxopropyl}-5-(4-fluoro-3-methoxybenzyl)-2-pyrrolidinone

理论计算性质

JChem

• Acid pKa: 13.765621
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.1867614
• LogD (pH = 7.4): 3.186763
• Log P: 3.1867633
• 摩尔折射率: 116.1308 cm^3
• 极化性: 44.2905 Å^3
• 极化表面积: 58.64 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: 3.17
• LOG S: -3.89
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 7