1-{2-[(2R,6R)-6-methyl-2-(prop-2-en-1-yl)-1,2,3,6-tetrahydropyridin-1-yl]-2-oxoethyl}-1,2,3,6-tetrahydropyridazine-3,6-dione

• ChemBase编号: 333179
• 分子式: C15H19N3O3
• 平均质量: 289.32966
• 单一同位素质量: 289.14264148
• SMILES: n1(CC(=O)N2[C@@H](C=CC[C@H]2CC=C)C)[nH]c(=O)ccc1=O
• Canonical SMILES: C=CC[C@@H]1CC=C[C@H](N1C(=O)Cn1[nH]c(=O)ccc1=O)C
• InChI: InChI=1S/C15H19N3O3/c1-3-5-12-7-4-6-11(2)18(12)15(21)10-17-14(20)9-8-13(19)16-17/h3-4,6,8-9,11-12H,1,5,7,10H2,2H3,(H,16,19)/t11-,12-/m1/s1
• InChIKey: KXEWHOVYPHKTSN-VXGBXAGGSA-N

名称和登记号

名称

• IUPAC标准名: 1-{2-[(2R,6R)-6-methyl-2-(prop-2-en-1-yl)-1,2,3,6-tetrahydropyridin-1-yl]-2-oxoethyl}-1,2,3,6-tetrahydropyridazine-3,6-dione
• IUPAC传统名: 1-{2-[(2R,6R)-2-methyl-6-(prop-2-en-1-yl)-5,6-dihydro-2H-pyridin-1-yl]-2-oxoethyl}-2H-pyridazine-3,6-dione
• 别名: 1-{2-[(2R*,6R*)-2-allyl-6-methyl-3,6-dihydropyridin-1(2H)-yl]-2-oxoethyl}-1,2-dihydropyridazine-3,6-dione

理论计算性质

JChem

• Acid pKa: 10.739777
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.26871112
• LogD (pH = 7.4): 0.26853743
• Log P: 0.26871336
• 摩尔折射率: 80.3596 cm^3
• 极化性: 29.832003 Å^3
• 极化表面积: 69.72 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: 0.98
• LOG S: -2.15
• 极化表面积: 75.17 Å^2
• 可自由旋转的化学键: 4