1-{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: 780208
• 分子式: C19H28N2O2
• 平均质量: 316.43782
• 单一同位素质量: 316.21507815
• SMILES: N1([C@H](C=C(C[C@@H]1CC=C)C)CC=C)C(=O)CCN1C(=O)CCC1
• Canonical SMILES: C=CC[C@H]1CC(=C[C@@H](N1C(=O)CCN1CCCC1=O)CC=C)C
• InChI: InChI=1S/C19H28N2O2/c1-4-7-16-13-15(3)14-17(8-5-2)21(16)19(23)10-12-20-11-6-9-18(20)22/h4-5,13,16-17H,1-2,6-12,14H2,3H3/t16-,17-/m0/s1
• InChIKey: CCJFDZBEGGCVBC-IRXDYDNUSA-N

名称和登记号

名称

• IUPAC标准名: 1-{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: 1-{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: 1-{3-[(2S*,6S*)-2,6-diallyl-4-methyl-3,6-dihydropyridin-1(2H)-yl]-3-oxopropyl}pyrrolidin-2-one

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 2.0465407
• LogD (pH = 7.4): 2.0465417
• Log P: 2.0465417
• 摩尔折射率: 94.1166 cm^3
• 极化性: 35.9586 Å^3
• 极化表面积: 40.62 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 2.8
• LOG S: -3.9
• 极化表面积: 40.62 Å^2
• 可自由旋转的化学键: 7