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

• ChemBase编号: 375678
• 分子式: C17H20N4O2
• 平均质量: 312.3663
• 单一同位素质量: 312.1586259
• SMILES: n12c([C@@H]3CN(c4nc(ccn4)OCC)C[C@@H](C2)C3)cccc1=O
• Canonical SMILES: CCOc1ccnc(n1)N1C[C@@H]2C[C@@H](C1)c1n(C2)c(=O)ccc1
• InChI: InChI=1S/C17H20N4O2/c1-2-23-15-6-7-18-17(19-15)20-9-12-8-13(11-20)14-4-3-5-16(22)21(14)10-12/h3-7,12-13H,2,8-11H2,1H3
• InChIKey: MXHPEQMDPVHUTE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (1S,9S)-11-(4-ethoxypyrimidin-2-yl)-7,11-diazatricyclo[7.3.1.0^2,^7]trideca-2,4-dien-6-one
• IUPAC传统名: (1S,9S)-11-(4-ethoxypyrimidin-2-yl)-7,11-diazatricyclo[7.3.1.0^2,^7]trideca-2,4-dien-6-one
• 别名: (1S,5S)-3-(4-ethoxypyrimidin-2-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): 1.4967844
• LogD (pH = 7.4): 1.542566
• Log P: 1.5431844
• 摩尔折射率: 90.8571 cm^3
• 极化性: 32.851295 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: 2.27
• LOG S: -3.42
• 极化表面积: 60.25 Å^2
• 可自由旋转的化学键: 3