[(3S,7S)-5-(2-amino-6-methylpyrimidin-4-yl)-9-oxa-5-azatricyclo[8.4.0.03,7]tetradeca-1(14),10,12-trien-3-yl]methanol

• ChemBase编号: 668962
• 分子式: C18H22N4O2
• 平均质量: 326.39288
• 单一同位素质量: 326.17427596
• SMILES: n1c(N2C[C@]3([C@@H](C2)COc2c(C3)cccc2)CO)cc(nc1N)C
• Canonical SMILES: OC[C@@]12CN(C[C@H]2COc2c(C1)cccc2)c1cc(C)nc(n1)N
• InChI: InChI=1S/C18H22N4O2/c1-12-6-16(21-17(19)20-12)22-8-14-9-24-15-5-3-2-4-13(15)7-18(14,10-22)11-23/h2-6,14,23H,7-11H2,1H3,(H2,19,20,21)/t14-,18-/m0/s1
• InChIKey: LXVYXQGXABVGHF-KSSFIOAISA-N

名称和登记号

名称

• IUPAC标准名: [(3S,7S)-5-(2-amino-6-methylpyrimidin-4-yl)-9-oxa-5-azatricyclo[8.4.0.0^3,^7]tetradeca-1(14),10,12-trien-3-yl]methanol
• IUPAC传统名: [(3S,7S)-5-(2-amino-6-methylpyrimidin-4-yl)-9-oxa-5-azatricyclo[8.4.0.0^3,^7]tetradeca-1(14),10,12-trien-3-yl]methanol
• 别名: [(3aS*,10aS*)-2-(2-amino-6-methylpyrimidin-4-yl)-2,3,3a,4-tetrahydro-1H-[1]benzoxepino[3,4-c]pyrrol-10a(10H)-yl]methanol

理论计算性质

JChem

• Acid pKa: 15.040296
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -0.33024132
• LogD (pH = 7.4): 0.80944437
• Log P: 1.5105964
• 摩尔折射率: 94.0871 cm^3
• 极化性: 34.831802 Å^3
• 极化表面积: 84.5 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: 4
• 质子供体: 2
• Log P: 2.17
• LOG S: -3.43
• 极化表面积: 84.5 Å^2
• 可自由旋转的化学键: 2