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

• ChemBase编号: 763110
• 分子式: C18H21N3O4
• 平均质量: 343.37704
• 单一同位素质量: 343.15320617
• SMILES: [C@@]12([C@@H](c3c(OC2)cc(cc3)OC)CN(c2nc(ccn2)OC)C1)CO
• Canonical SMILES: COc1ccc2c(c1)OC[C@]1([C@@H]2CN(C1)c1nccc(n1)OC)CO
• InChI: InChI=1S/C18H21N3O4/c1-23-12-3-4-13-14-8-21(17-19-6-5-16(20-17)24-2)9-18(14,10-22)11-25-15(13)7-12/h3-7,14,22H,8-11H2,1-2H3/t14-,18-/m1/s1
• InChIKey: DBIFYKLLJZGEKC-RDTXWAMCSA-N

名称和登记号

名称

• IUPAC标准名: [(2S,6S)-11-methoxy-4-(4-methoxypyrimidin-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)-11-methoxy-4-(4-methoxypyrimidin-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*)-7-methoxy-2-(4-methoxypyrimidin-2-yl)-1,2,3,9b-tetrahydrochromeno[3,4-c]pyrrol-3a(4H)-yl]methanol

理论计算性质

JChem

• Acid pKa: 14.97719
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 1.51394
• LogD (pH = 7.4): 1.5619415
• Log P: 1.5625918
• 摩尔折射率: 93.0654 cm^3
• 极化性: 35.158817 Å^3
• 极化表面积: 76.94 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 2.96
• LOG S: -4.23
• 极化表面积: 76.94 Å^2
• 可自由旋转的化学键: 4