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

• ChemBase编号: 506846
• 分子式: C21H21N3O3
• 平均质量: 363.40974
• 单一同位素质量: 363.15829155
• SMILES: c1(n[nH]c2c1cc(cc2)C)C(=O)N1C[C@H]2[C@@](C1)(COc1c2cccc1)CO
• Canonical SMILES: OC[C@@]12COc3c([C@H]2CN(C1)C(=O)c1n[nH]c2c1cc(C)cc2)cccc3
• InChI: InChI=1S/C21H21N3O3/c1-13-6-7-17-15(8-13)19(23-22-17)20(26)24-9-16-14-4-2-3-5-18(14)27-12-21(16,10-24)11-25/h2-8,16,25H,9-12H2,1H3,(H,22,23)/t16-,21-/m1/s1
• InChIKey: VQKNIPZCDDNMGF-IIBYNOLFSA-N

名称和登记号

名称

• IUPAC标准名: [(2S,6S)-4-(5-methyl-1H-indazole-3-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-(5-methyl-1H-indazole-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-[(5-methyl-1H-indazol-3-yl)carbonyl]-1,2,3,9b-tetrahydrochromeno[3,4-c]pyrrol-3a(4H)-yl]methanol

理论计算性质

JChem

• Acid pKa: 10.388046
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.9404775
• LogD (pH = 7.4): 1.940048
• Log P: 1.9404832
• 摩尔折射率: 102.3427 cm^3
• 极化性: 39.725887 Å^3
• 极化表面积: 78.45 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: 1.57
• LOG S: -3.19
• 极化表面积: 78.45 Å^2
• 可自由旋转的化学键: 2