[(2S,6S)-4-[1-(2-ethoxyethyl)-3-methyl-1H-pyrazole-5-carbonyl]-8-oxa-4-azatricyclo[7.4.0.02,6]trideca-1(9),10,12-trien-6-yl]methanol

• ChemBase编号: 488989
• 分子式: C21H27N3O4
• 平均质量: 385.45678
• 单一同位素质量: 385.20015636
• SMILES: c1(n(nc(c1)C)CCOCC)C(=O)N1C[C@H]2[C@@](C1)(COc1c2cccc1)CO
• Canonical SMILES: CCOCCn1nc(cc1C(=O)N1C[C@H]2[C@](C1)(CO)COc1c2cccc1)C
• InChI: InChI=1S/C21H27N3O4/c1-3-27-9-8-24-18(10-15(2)22-24)20(26)23-11-17-16-6-4-5-7-19(16)28-14-21(17,12-23)13-25/h4-7,10,17,25H,3,8-9,11-14H2,1-2H3/t17-,21-/m1/s1
• InChIKey: KDSZSUQBKXUALN-DYESRHJHSA-N

名称和登记号

名称

• IUPAC标准名: [(2S,6S)-4-[1-(2-ethoxyethyl)-3-methyl-1H-pyrazole-5-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-(2-ethoxyethyl)-5-methylpyrazole-3-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-{[1-(2-ethoxyethyl)-3-methyl-1H-pyrazol-5-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): 0.50710726
• LogD (pH = 7.4): 0.5072121
• Log P: 0.5072135
• 摩尔折射率: 116.8229 cm^3
• 极化性: 40.22754 Å^3
• 极化表面积: 76.82 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.46
• LOG S: -2.4
• 极化表面积: 76.82 Å^2
• 可自由旋转的化学键: 6