1-[(2R,6R)-6-methyl-2-(prop-2-en-1-yl)-1,2,3,6-tetrahydropyridin-1-yl]-2-({6-[4-(pyridin-2-yl)piperazin-1-yl]pyridazin-3-yl}oxy)ethan-1-one

• ChemBase编号: 486739
• 分子式: C24H30N6O2
• 平均质量: 434.534
• 单一同位素质量: 434.24302423
• SMILES: N1(C(=O)COc2nnc(N3CCN(c4ncccc4)CC3)cc2)[C@@H](C=CC[C@H]1CC=C)C
• Canonical SMILES: C=CC[C@@H]1CC=C[C@H](N1C(=O)COc1ccc(nn1)N1CCN(CC1)c1ccccn1)C
• InChI: InChI=1S/C24H30N6O2/c1-3-7-20-9-6-8-19(2)30(20)24(31)18-32-23-12-11-22(26-27-23)29-16-14-28(15-17-29)21-10-4-5-13-25-21/h3-6,8,10-13,19-20H,1,7,9,14-18H2,2H3/t19-,20-/m1/s1
• InChIKey: JXECYQZHJXOZHK-WOJBJXKFSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(2R,6R)-6-methyl-2-(prop-2-en-1-yl)-1,2,3,6-tetrahydropyridin-1-yl]-2-({6-[4-(pyridin-2-yl)piperazin-1-yl]pyridazin-3-yl}oxy)ethan-1-one
• IUPAC传统名: 1-[(2R,6R)-2-methyl-6-(prop-2-en-1-yl)-5,6-dihydro-2H-pyridin-1-yl]-2-({6-[4-(pyridin-2-yl)piperazin-1-yl]pyridazin-3-yl}oxy)ethanone
• 别名: 3-{2-[(2R*,6R*)-2-allyl-6-methyl-3,6-dihydro-1(2H)-pyridinyl]-2-oxoethoxy}-6-[4-(2-pyridinyl)-1-piperazinyl]pyridazine

理论计算性质

JChem

• Acid pKa: 16.42188
• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): 2.4214904
• LogD (pH = 7.4): 3.247169
• Log P: 3.2891138
• 摩尔折射率: 128.7999 cm^3
• 极化性: 47.09507 Å^3
• 极化表面积: 74.69 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.71
• LOG S: -6.03
• 极化表面积: 74.69 Å^2
• 可自由旋转的化学键: 7