3-(4-methoxyphenyl)-1-[(2R,6R)-6-methyl-2-(prop-2-en-1-yl)-1,2,3,6-tetrahydropyridin-1-yl]propan-1-one

• ChemBase编号: 639201
• 分子式: C19H25NO2
• 平均质量: 299.4073
• 单一同位素质量: 299.18852905
• SMILES: N1(C(=O)CCc2ccc(cc2)OC)[C@@H](C=CC[C@H]1CC=C)C
• Canonical SMILES: C=CC[C@@H]1CC=C[C@H](N1C(=O)CCc1ccc(cc1)OC)C
• InChI: InChI=1S/C19H25NO2/c1-4-6-17-8-5-7-15(2)20(17)19(21)14-11-16-9-12-18(22-3)13-10-16/h4-5,7,9-10,12-13,15,17H,1,6,8,11,14H2,2-3H3/t15-,17-/m1/s1
• InChIKey: GSYPROQQFWDRSY-NVXWUHKLSA-N

名称和登记号

名称

• IUPAC标准名: 3-(4-methoxyphenyl)-1-[(2R,6R)-6-methyl-2-(prop-2-en-1-yl)-1,2,3,6-tetrahydropyridin-1-yl]propan-1-one
• IUPAC传统名: 3-(4-methoxyphenyl)-1-[(2R,6R)-2-methyl-6-(prop-2-en-1-yl)-5,6-dihydro-2H-pyridin-1-yl]propan-1-one
• 别名: (2R*,6R*)-2-allyl-1-[3-(4-methoxyphenyl)propanoyl]-6-methyl-1,2,3,6-tetrahydropyridine

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 3.6789055
• LogD (pH = 7.4): 3.678906
• Log P: 3.678906
• 摩尔折射率: 91.1567 cm^3
• 极化性: 34.954235 Å^3
• 极化表面积: 29.54 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: 4.31
• LOG S: -5.06
• 极化表面积: 29.54 Å^2
• 可自由旋转的化学键: 6