N-(3-{2-[(2R,6R)-6-methyl-2-(prop-2-en-1-yl)-1,2,3,6-tetrahydropyridin-1-yl]-2-oxoethoxy}phenyl)propanamide

• ChemBase编号: 382695
• 分子式: C20H26N2O3
• 平均质量: 342.43204
• 单一同位素质量: 342.1943427
• SMILES: N1(C(=O)COc2cc(NC(=O)CC)ccc2)[C@@H](C=CC[C@H]1CC=C)C
• Canonical SMILES: C=CC[C@@H]1CC=C[C@H](N1C(=O)COc1cccc(c1)NC(=O)CC)C
• InChI: InChI=1S/C20H26N2O3/c1-4-8-17-11-6-9-15(3)22(17)20(24)14-25-18-12-7-10-16(13-18)21-19(23)5-2/h4,6-7,9-10,12-13,15,17H,1,5,8,11,14H2,2-3H3,(H,21,23)/t15-,17-/m1/s1
• InChIKey: VAQLWHJPVAFGTG-NVXWUHKLSA-N

名称和登记号

名称

• IUPAC标准名: N-(3-{2-[(2R,6R)-6-methyl-2-(prop-2-en-1-yl)-1,2,3,6-tetrahydropyridin-1-yl]-2-oxoethoxy}phenyl)propanamide
• IUPAC传统名: N-(3-{2-[(2R,6R)-2-methyl-6-(prop-2-en-1-yl)-5,6-dihydro-2H-pyridin-1-yl]-2-oxoethoxy}phenyl)propanamide
• 别名: N-(3-{2-[(2R*,6R*)-2-allyl-6-methyl-3,6-dihydropyridin-1(2H)-yl]-2-oxoethoxy}phenyl)propanamide

理论计算性质

JChem

• Acid pKa: 13.791139
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.0128186
• LogD (pH = 7.4): 3.0128186
• Log P: 3.0128186
• 摩尔折射率: 100.8226 cm^3
• 极化性: 37.97795 Å^3
• 极化表面积: 58.64 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: 3
• 质子供体: 1
• Log P: 3.2
• LOG S: -4.43
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 7