N-{5-[(2R,6S)-6-phenyl-2-(prop-2-en-1-yl)-1,2,3,6-tetrahydropyridine-1-carbonyl]pyridin-2-yl}acetamide

• ChemBase编号: 488405
• 分子式: C22H23N3O2
• 平均质量: 361.43692
• 单一同位素质量: 361.17902699
• SMILES: N1(C(=O)c2cnc(NC(=O)C)cc2)[C@@H](C=CC[C@H]1CC=C)c1ccccc1
• Canonical SMILES: C=CC[C@@H]1CC=C[C@H](N1C(=O)c1ccc(nc1)NC(=O)C)c1ccccc1
• InChI: InChI=1S/C22H23N3O2/c1-3-8-19-11-7-12-20(17-9-5-4-6-10-17)25(19)22(27)18-13-14-21(23-15-18)24-16(2)26/h3-7,9-10,12-15,19-20H,1,8,11H2,2H3,(H,23,24,26)/t19-,20+/m1/s1
• InChIKey: CNDQJHDPUHEWHM-UXHICEINSA-N

名称和登记号

名称

• IUPAC标准名: N-{5-[(2R,6S)-6-phenyl-2-(prop-2-en-1-yl)-1,2,3,6-tetrahydropyridine-1-carbonyl]pyridin-2-yl}acetamide
• IUPAC传统名: N-{5-[(2S,6R)-2-phenyl-6-(prop-2-en-1-yl)-5,6-dihydro-2H-pyridine-1-carbonyl]pyridin-2-yl}acetamide
• 别名: N-(5-{[(2R*,6S*)-2-allyl-6-phenyl-3,6-dihydropyridin-1(2H)-yl]carbonyl}pyridin-2-yl)acetamide

理论计算性质

JChem

• Acid pKa: 12.002504
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.3935604
• LogD (pH = 7.4): 3.3939881
• Log P: 3.3940039
• 摩尔折射率: 108.9247 cm^3
• 极化性: 40.258266 Å^3
• 极化表面积: 62.3 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.59
• LOG S: -4.9
• 极化表面积: 62.3 Å^2
• 可自由旋转的化学键: 5