(1S,9S)-11-[6-(2-methoxyphenyl)pyridazin-3-yl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one

• ChemBase编号: 688544
• 分子式: C22H22N4O2
• 平均质量: 374.43568
• 单一同位素质量: 374.17427596
• SMILES: n12c([C@@H]3CN(c4nnc(c5c(OC)cccc5)cc4)C[C@@H](C2)C3)cccc1=O
• Canonical SMILES: COc1ccccc1c1ccc(nn1)N1C[C@@H]2C[C@@H](C1)c1n(C2)c(=O)ccc1
• InChI: InChI=1S/C22H22N4O2/c1-28-20-7-3-2-5-17(20)18-9-10-21(24-23-18)25-12-15-11-16(14-25)19-6-4-8-22(27)26(19)13-15/h2-10,15-16H,11-14H2,1H3
• InChIKey: XAFBTDMNJGYJQD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (1S,9S)-11-[6-(2-methoxyphenyl)pyridazin-3-yl]-7,11-diazatricyclo[7.3.1.0^2,^7]trideca-2,4-dien-6-one
• IUPAC传统名: (1S,9S)-11-[6-(2-methoxyphenyl)pyridazin-3-yl]-7,11-diazatricyclo[7.3.1.0^2,^7]trideca-2,4-dien-6-one
• 别名: (1S)-3-[6-(2-methoxyphenyl)pyridazin-3-yl]-1,2,3,4,5,6-hexahydro-8H-1,5-methanopyrido[1,2-a][1,5]diazocin-8-one

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.2638447
• LogD (pH = 7.4): 2.2666976
• Log P: 2.2667341
• 摩尔折射率: 111.9688 cm^3
• 极化性: 41.953342 Å^3
• 极化表面积: 58.56 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.43
• LOG S: -3.15
• 极化表面积: 60.25 Å^2
• 可自由旋转的化学键: 3