[(2S,6S)-4-(quinoxaline-5-carbonyl)-8-oxa-4-azatricyclo[7.4.0.02,6]trideca-1(9),10,12-trien-6-yl]methanol

• ChemBase编号: 852082
• 分子式: C21H19N3O3
• 平均质量: 361.39386
• 单一同位素质量: 361.14264148
• SMILES: N1(C(=O)c2c3nccnc3ccc2)C[C@H]2[C@@](C1)(COc1c2cccc1)CO
• Canonical SMILES: OC[C@@]12COc3c([C@H]2CN(C1)C(=O)c1cccc2c1nccn2)cccc3
• InChI: InChI=1S/C21H19N3O3/c25-12-21-11-24(10-16(21)14-4-1-2-7-18(14)27-13-21)20(26)15-5-3-6-17-19(15)23-9-8-22-17/h1-9,16,25H,10-13H2/t16-,21-/m1/s1
• InChIKey: ZOMPEMLDGRYIFC-IIBYNOLFSA-N

名称和登记号

名称

• IUPAC标准名: [(2S,6S)-4-(quinoxaline-5-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)-4-(quinoxaline-5-carbonyl)-8-oxa-4-azatricyclo[7.4.0.0^2,^6]trideca-1(9),10,12-trien-6-yl]methanol
• 别名: [(3aS*,9bS*)-2-(quinoxalin-5-ylcarbonyl)-1,2,3,9b-tetrahydrochromeno[3,4-c]pyrrol-3a(4H)-yl]methanol

理论计算性质

JChem

• Acid pKa: 14.977186
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.0439786
• LogD (pH = 7.4): 1.0439821
• Log P: 1.0439823
• 摩尔折射率: 99.0508 cm^3
• 极化性: 39.371452 Å^3
• 极化表面积: 75.55 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: 5
• 质子供体: 1
• Log P: 0.02
• LOG S: -3.16
• 极化表面积: 75.55 Å^2
• 可自由旋转的化学键: 2