6-[(2S,6S)-4-methyl-2,6-bis(prop-2-en-1-yl)-1,2,3,6-tetrahydropyridine-1-carbonyl]-2,3-dihydropyridazin-3-one

• ChemBase编号: 756252
• 分子式: C17H21N3O2
• 平均质量: 299.36754
• 单一同位素质量: 299.16337693
• SMILES: N1(C(=O)c2n[nH]c(=O)cc2)[C@H](C=C(C[C@@H]1CC=C)C)CC=C
• Canonical SMILES: C=CC[C@H]1CC(=C[C@@H](N1C(=O)c1ccc(=O)[nH]n1)CC=C)C
• InChI: InChI=1S/C17H21N3O2/c1-4-6-13-10-12(3)11-14(7-5-2)20(13)17(22)15-8-9-16(21)19-18-15/h4-5,8-10,13-14H,1-2,6-7,11H2,3H3,(H,19,21)/t13-,14-/m0/s1
• InChIKey: RODOTNJYNIQEDF-KBPBESRZSA-N

名称和登记号

名称

• IUPAC标准名: 6-[(2S,6S)-4-methyl-2,6-bis(prop-2-en-1-yl)-1,2,3,6-tetrahydropyridine-1-carbonyl]-2,3-dihydropyridazin-3-one
• IUPAC传统名: 6-[(2S,6S)-4-methyl-2,6-bis(prop-2-en-1-yl)-3,6-dihydro-2H-pyridine-1-carbonyl]-2H-pyridazin-3-one
• 别名: 6-{[(2S*,6S*)-2,6-diallyl-4-methyl-3,6-dihydro-1(2H)-pyridinyl]carbonyl}-3(2H)-pyridazinone

理论计算性质

JChem

• Acid pKa: 9.696227
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.3501506
• LogD (pH = 7.4): 2.3482356
• Log P: 2.3501754
• 摩尔折射率: 88.4103 cm^3
• 极化性: 32.761 Å^3
• 极化表面积: 61.77 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: 1.56
• LOG S: -3.78
• 极化表面积: 66.06 Å^2
• 可自由旋转的化学键: 5