5-(furan-2-ylmethyl)-5-{3-[(2S,6S)-4-methyl-2,6-bis(prop-2-en-1-yl)-1,2,3,6-tetrahydropyridin-1-yl]-3-oxopropyl}pyrrolidin-2-one

• ChemBase编号: 702318
• 分子式: C24H32N2O3
• 平均质量: 396.52248
• 单一同位素质量: 396.24129289
• SMILES: N1([C@H](C=C(C[C@@H]1CC=C)C)CC=C)C(=O)CCC1(NC(=O)CC1)Cc1occc1
• Canonical SMILES: C=CC[C@H]1CC(=C[C@@H](N1C(=O)CCC1(CCC(=O)N1)Cc1ccco1)CC=C)C
• InChI: InChI=1S/C24H32N2O3/c1-4-7-19-15-18(3)16-20(8-5-2)26(19)23(28)11-13-24(12-10-22(27)25-24)17-21-9-6-14-29-21/h4-6,9,14-15,19-20H,1-2,7-8,10-13,16-17H2,3H3,(H,25,27)/t19-,20-,24?/m0/s1
• InChIKey: DRFUFQNADUEITN-ZRENRBBTSA-N

名称和登记号

名称

• IUPAC标准名: 5-(furan-2-ylmethyl)-5-{3-[(2S,6S)-4-methyl-2,6-bis(prop-2-en-1-yl)-1,2,3,6-tetrahydropyridin-1-yl]-3-oxopropyl}pyrrolidin-2-one
• IUPAC传统名: 5-(furan-2-ylmethyl)-5-{3-[(2S,6S)-4-methyl-2,6-bis(prop-2-en-1-yl)-3,6-dihydro-2H-pyridin-1-yl]-3-oxopropyl}pyrrolidin-2-one
• 别名: 5-{3-[(2S*,6S*)-2,6-diallyl-4-methyl-3,6-dihydro-1(2H)-pyridinyl]-3-oxopropyl}-5-(2-furylmethyl)-2-pyrrolidinone

理论计算性质

JChem

• Acid pKa: 14.240049
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.9397388
• LogD (pH = 7.4): 2.939742
• Log P: 2.939742
• 摩尔折射率: 115.4036 cm^3
• 极化性: 44.2568 Å^3
• 极化表面积: 62.55 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.44
• LOG S: -3.34
• 极化表面积: 62.55 Å^2
• 可自由旋转的化学键: 9