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

• ChemBase编号: 698113
• 分子式: C19H19N3O2
• 平均质量: 321.37306
• 单一同位素质量: 321.14772686
• SMILES: N1(C(=O)c2n[nH]c(=O)cc2)[C@@H](C=CC[C@H]1CC=C)c1ccccc1
• Canonical SMILES: C=CC[C@@H]1CC=C[C@H](N1C(=O)c1ccc(=O)[nH]n1)c1ccccc1
• InChI: InChI=1S/C19H19N3O2/c1-2-7-15-10-6-11-17(14-8-4-3-5-9-14)22(15)19(24)16-12-13-18(23)21-20-16/h2-6,8-9,11-13,15,17H,1,7,10H2,(H,21,23)/t15-,17+/m1/s1
• InChIKey: XXEQOTGPWUIQRC-WBVHZDCISA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.696159
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.8113515
• LogD (pH = 7.4): 2.809436
• Log P: 2.8113763
• 摩尔折射率: 94.8232 cm^3
• 极化性: 35.226406 Å^3
• 极化表面积: 61.77 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: 3
• 质子供体: 1
• Log P: 2.12
• LOG S: -3.36
• 极化表面积: 66.06 Å^2
• 可自由旋转的化学键: 4