2-ethyl-1,6-dimethyl-3-[(2S,6S)-4-methyl-2,6-bis(prop-2-en-1-yl)-1,2,3,6-tetrahydropyridine-1-carbonyl]-1,4-dihydropyridin-4-one

• ChemBase编号: 645235
• 分子式: C22H30N2O2
• 平均质量: 354.4858
• 单一同位素质量: 354.23072821
• SMILES: c1(C(=O)N2[C@H](C=C(C[C@@H]2CC=C)C)CC=C)c(n(c(cc1=O)C)C)CC
• Canonical SMILES: C=CC[C@H]1CC(=C[C@@H](N1C(=O)c1c(=O)cc(n(c1CC)C)C)CC=C)C
• InChI: InChI=1S/C22H30N2O2/c1-7-10-17-12-15(4)13-18(11-8-2)24(17)22(26)21-19(9-3)23(6)16(5)14-20(21)25/h7-8,12,14,17-18H,1-2,9-11,13H2,3-6H3/t17-,18-/m0/s1
• InChIKey: XOKSZTLRYPMWJV-ROUUACIJSA-N

名称和登记号

名称

• IUPAC标准名: 2-ethyl-1,6-dimethyl-3-[(2S,6S)-4-methyl-2,6-bis(prop-2-en-1-yl)-1,2,3,6-tetrahydropyridine-1-carbonyl]-1,4-dihydropyridin-4-one
• IUPAC传统名: 2-ethyl-1,6-dimethyl-3-[(2S,6S)-4-methyl-2,6-bis(prop-2-en-1-yl)-3,6-dihydro-2H-pyridine-1-carbonyl]pyridin-4-one
• 别名: 3-{[(2S*,6S*)-2,6-diallyl-4-methyl-3,6-dihydropyridin-1(2H)-yl]carbonyl}-2-ethyl-1,6-dimethylpyridin-4(1H)-one

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.8581798
• LogD (pH = 7.4): 3.8581893
• Log P: 3.8581893
• 摩尔折射率: 111.3256 cm^3
• 极化性: 41.010822 Å^3
• 极化表面积: 40.62 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 2.53
• LOG S: -3.94
• 极化表面积: 42.31 Å^2
• 可自由旋转的化学键: 6