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

• ChemBase编号: 565285
• 分子式: C22H27N3O3
• 平均质量: 381.46808
• 单一同位素质量: 381.20524174
• SMILES: N1(C(=O)c2nc(nc(c2)CC(C)C)C)C[C@H]2[C@@](C1)(COc1c2cccc1)CO
• Canonical SMILES: OC[C@@]12COc3c([C@H]2CN(C1)C(=O)c1cc(CC(C)C)nc(n1)C)cccc3
• InChI: InChI=1S/C22H27N3O3/c1-14(2)8-16-9-19(24-15(3)23-16)21(27)25-10-18-17-6-4-5-7-20(17)28-13-22(18,11-25)12-26/h4-7,9,14,18,26H,8,10-13H2,1-3H3/t18-,22-/m1/s1
• InChIKey: NKYJXCCGZZMLIS-XMSQKQJNSA-N

名称和登记号

名称

• IUPAC标准名: [(2S,6S)-4-[2-methyl-6-(2-methylpropyl)pyrimidine-4-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-[2-methyl-6-(2-methylpropyl)pyrimidine-4-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-[(6-isobutyl-2-methylpyrimidin-4-yl)carbonyl]-1,2,3,9b-tetrahydrochromeno[3,4-c]pyrrol-3a(4H)-yl]methanol

理论计算性质

JChem

• Acid pKa: 14.977185
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.2977235
• LogD (pH = 7.4): 2.297783
• Log P: 2.2977836
• 摩尔折射率: 106.9431 cm^3
• 极化性: 40.91981 Å^3
• 极化表面积: 75.55 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: 5
• 质子供体: 1
• Log P: 2.44
• LOG S: -4.07
• 极化表面积: 75.55 Å^2
• 可自由旋转的化学键: 4