[(2S,6S)-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: 402319
• 分子式: C17H19N3O3
• 平均质量: 313.35106
• 单一同位素质量: 313.14264148
• SMILES: [C@@]12([C@H](CN(c3nc(ccn3)OC)C1)c1c(OC2)cccc1)CO
• Canonical SMILES: OC[C@@]12COc3c([C@H]2CN(C1)c1nccc(n1)OC)cccc3
• InChI: InChI=1S/C17H19N3O3/c1-22-15-6-7-18-16(19-15)20-8-13-12-4-2-3-5-14(12)23-11-17(13,9-20)10-21/h2-7,13,21H,8-11H2,1H3/t13-,17-/m1/s1
• InChIKey: VPVJQTJCPSLGGC-CXAGYDPISA-N

名称和登记号

名称

• IUPAC标准名: [(2S,6S)-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)-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*)-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: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.6716112
• LogD (pH = 7.4): 1.7196127
• Log P: 1.720263
• 摩尔折射率: 86.6022 cm^3
• 极化性: 32.621513 Å^3
• 极化表面积: 67.71 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: 3.16
• LOG S: -4.18
• 极化表面积: 67.71 Å^2
• 可自由旋转的化学键: 3