[(2S,6S)-4-[6-(pyrrolidine-1-carbonyl)pyrazin-2-yl]-8-oxa-4-azatricyclo[7.4.0.02,6]trideca-1(13),9,11-trien-6-yl]methanol

• ChemBase编号: 665763
• 分子式: C21H24N4O3
• 平均质量: 380.44026
• 单一同位素质量: 380.18484065
• SMILES: [C@@]12([C@H](CN(c3nc(C(=O)N4CCCC4)cnc3)C1)c1c(OC2)cccc1)CO
• Canonical SMILES: OC[C@@]12COc3c([C@H]2CN(C1)c1cncc(n1)C(=O)N1CCCC1)cccc3
• InChI: InChI=1S/C21H24N4O3/c26-13-21-12-25(11-16(21)15-5-1-2-6-18(15)28-14-21)19-10-22-9-17(23-19)20(27)24-7-3-4-8-24/h1-2,5-6,9-10,16,26H,3-4,7-8,11-14H2/t16-,21-/m1/s1
• InChIKey: YCSFUJAIDCMYAJ-IIBYNOLFSA-N

名称和登记号

名称

• IUPAC标准名: [(2S,6S)-4-[6-(pyrrolidine-1-carbonyl)pyrazin-2-yl]-8-oxa-4-azatricyclo[7.4.0.0^2,^6]trideca-1(13),9,11-trien-6-yl]methanol
• IUPAC传统名: [(2S,6S)-4-[6-(pyrrolidine-1-carbonyl)pyrazin-2-yl]-8-oxa-4-azatricyclo[7.4.0.0^2,^6]trideca-1(13),9,11-trien-6-yl]methanol
• 别名: [(3aS*,9bS*)-2-[6-(pyrrolidin-1-ylcarbonyl)pyrazin-2-yl]-1,2,3,9b-tetrahydrochromeno[3,4-c]pyrrol-3a(4H)-yl]methanol

理论计算性质

JChem

• Acid pKa: 14.977264
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.7769532
• LogD (pH = 7.4): 0.776954
• Log P: 0.776954
• 摩尔折射率: 105.2557 cm^3
• 极化性: 39.58467 Å^3
• 极化表面积: 78.79 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: 5
• 质子供体: 1
• Log P: 1.18
• LOG S: -2.98
• 极化表面积: 78.79 Å^2
• 可自由旋转的化学键: 3