5-chloro-3-[(2R,6S)-6-phenyl-2-(prop-2-en-1-yl)-1,2,3,6-tetrahydropyridine-1-carbonyl]-1,2-dihydropyridin-2-one

• ChemBase编号: 650679
• 分子式: C20H19ClN2O2
• 平均质量: 354.83006
• 单一同位素质量: 354.11350554
• SMILES: c1(C(=O)N2[C@@H](C=CC[C@H]2CC=C)c2ccccc2)c(=O)[nH]cc(c1)Cl
• Canonical SMILES: C=CC[C@@H]1CC=C[C@H](N1C(=O)c1cc(Cl)c[nH]c1=O)c1ccccc1
• InChI: InChI=1S/C20H19ClN2O2/c1-2-7-16-10-6-11-18(14-8-4-3-5-9-14)23(16)20(25)17-12-15(21)13-22-19(17)24/h2-6,8-9,11-13,16,18H,1,7,10H2,(H,22,24)/t16-,18+/m1/s1
• InChIKey: NJQYNGKYKABHIX-AEFFLSMTSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.236933
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.2613096
• LogD (pH = 7.4): 3.255825
• Log P: 3.2613811
• 摩尔折射率: 101.4267 cm^3
• 极化性: 37.92966 Å^3
• 极化表面积: 49.41 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: 3.35
• LOG S: -4.65
• 极化表面积: 53.17 Å^2
• 可自由旋转的化学键: 4