1-{3,5-dimethyl-4-[(2R,6R)-6-methyl-2-(prop-2-en-1-yl)-1,2,3,6-tetrahydropyridine-1-carbonyl]-1H-pyrrol-2-yl}ethan-1-one

• ChemBase编号: 848494
• 分子式: C18H24N2O2
• 平均质量: 300.39536
• 单一同位素质量: 300.18377802
• SMILES: c1(C(=O)N2[C@@H](C=CC[C@H]2CC=C)C)c(c([nH]c1C)C(=O)C)C
• Canonical SMILES: C=CC[C@@H]1CC=C[C@H](N1C(=O)c1c(C)[nH]c(c1C)C(=O)C)C
• InChI: InChI=1S/C18H24N2O2/c1-6-8-15-10-7-9-11(2)20(15)18(22)16-12(3)17(14(5)21)19-13(16)4/h6-7,9,11,15,19H,1,8,10H2,2-5H3/t11-,15-/m1/s1
• InChIKey: XNTCFPYVCJOTQV-IAQYHMDHSA-N

名称和登记号

名称

• IUPAC标准名: 1-{3,5-dimethyl-4-[(2R,6R)-6-methyl-2-(prop-2-en-1-yl)-1,2,3,6-tetrahydropyridine-1-carbonyl]-1H-pyrrol-2-yl}ethan-1-one
• IUPAC传统名: 1-{3,5-dimethyl-4-[(2R,6R)-2-methyl-6-(prop-2-en-1-yl)-5,6-dihydro-2H-pyridine-1-carbonyl]-1H-pyrrol-2-yl}ethanone
• 别名: 1-(4-{[(2R*,6R*)-2-allyl-6-methyl-3,6-dihydropyridin-1(2H)-yl]carbonyl}-3,5-dimethyl-1H-pyrrol-2-yl)ethanone

理论计算性质

JChem

• Acid pKa: 12.447768
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.6823585
• LogD (pH = 7.4): 2.6823554
• Log P: 2.6823587
• 摩尔折射率: 91.2711 cm^3
• 极化性: 33.501125 Å^3
• 极化表面积: 53.17 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 2.73
• LOG S: -3.72
• 极化表面积: 53.17 Å^2
• 可自由旋转的化学键: 4