[(2S,6S)-11-methoxy-4-(pyrazine-2-carbonyl)-8-oxa-4-azatricyclo[7.4.0.02,6]trideca-1(9),10,12-trien-6-yl]methanol

• ChemBase编号: 438011
• 分子式: C18H19N3O4
• 平均质量: 341.36116
• 单一同位素质量: 341.1375561
• SMILES: N1(C(=O)c2nccnc2)C[C@H]2[C@@](C1)(COc1c2ccc(c1)OC)CO
• Canonical SMILES: OC[C@@]12COc3c([C@H]2CN(C1)C(=O)c1cnccn1)ccc(c3)OC
• InChI: InChI=1S/C18H19N3O4/c1-24-12-2-3-13-14-8-21(17(23)15-7-19-4-5-20-15)9-18(14,10-22)11-25-16(13)6-12/h2-7,14,22H,8-11H2,1H3/t14-,18-/m1/s1
• InChIKey: WJDIHBNWIJXMCX-RDTXWAMCSA-N

名称和登记号

名称

• IUPAC标准名: [(2S,6S)-11-methoxy-4-(pyrazine-2-carbonyl)-8-oxa-4-azatricyclo[7.4.0.0^2,^6]trideca-1(9),10,12-trien-6-yl]methanol
• IUPAC传统名: [(2S,6S)-11-methoxy-4-(pyrazine-2-carbonyl)-8-oxa-4-azatricyclo[7.4.0.0^2,^6]trideca-1(9),10,12-trien-6-yl]methanol
• 别名: [(3aS*,9bS*)-7-methoxy-2-(pyrazin-2-ylcarbonyl)-1,2,3,9b-tetrahydrochromeno[3,4-c]pyrrol-3a(4H)-yl]methanol

理论计算性质

JChem

• Acid pKa: 14.977185
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.48901635
• LogD (pH = 7.4): -0.48901615
• Log P: -0.48901612
• 摩尔折射率: 89.4358 cm^3
• 极化性: 34.425728 Å^3
• 极化表面积: 84.78 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: 6
• 质子供体: 1
• Log P: -0.06
• LOG S: -2.95
• 极化表面积: 84.78 Å^2
• 可自由旋转的化学键: 3