5-[(2S,6S)-6-(hydroxymethyl)-8-oxa-4-azatricyclo[7.4.0.02,6]trideca-1(9),10,12-triene-4-carbonyl]pyrazin-2-ol

• ChemBase编号: 525730
• 分子式: C17H17N3O4
• 平均质量: 327.33458
• 单一同位素质量: 327.12190604
• SMILES: N1(C(=O)c2ncc(nc2)O)C[C@H]2[C@@](C1)(COc1c2cccc1)CO
• Canonical SMILES: OC[C@@]12COc3c([C@H]2CN(C1)C(=O)c1cnc(cn1)O)cccc3
• InChI: InChI=1S/C17H17N3O4/c21-9-17-8-20(16(23)13-5-19-15(22)6-18-13)7-12(17)11-3-1-2-4-14(11)24-10-17/h1-6,12,21H,7-10H2,(H,19,22)/t12-,17-/m1/s1
• InChIKey: SSYXEHUUDUCAAR-SJKOYZFVSA-N

名称和登记号

名称

• IUPAC标准名: 5-[(2S,6S)-6-(hydroxymethyl)-8-oxa-4-azatricyclo[7.4.0.0^2,^6]trideca-1(9),10,12-triene-4-carbonyl]pyrazin-2-ol
• IUPAC传统名: 5-[(2S,6S)-6-(hydroxymethyl)-8-oxa-4-azatricyclo[7.4.0.0^2,^6]trideca-1(9),10,12-triene-4-carbonyl]pyrazin-2-ol
• 别名: 5-{[(3aS*,9bS*)-3a-(hydroxymethyl)-1,3a,4,9b-tetrahydrochromeno[3,4-c]pyrrol-2(3H)-yl]carbonyl}pyrazin-2-ol

理论计算性质

JChem

• Acid pKa: 9.695101
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -0.040479958
• LogD (pH = 7.4): -0.042616114
• Log P: -0.040452648
• 摩尔折射率: 85.267 cm^3
• 极化性: 32.531235 Å^3
• 极化表面积: 95.78 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: -0.21
• LOG S: -2.72
• 极化表面积: 95.78 Å^2
• 可自由旋转的化学键: 2