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

• ChemBase编号: 779605
• 分子式: C21H21N5O3
• 平均质量: 391.42314
• 单一同位素质量: 391.16443956
• SMILES: N1(C(=O)c2ccc(c3nn(nn3)C)cc2)C[C@H]2[C@@](C1)(COc1c2cccc1)CO
• Canonical SMILES: OC[C@@]12COc3c([C@H]2CN(C1)C(=O)c1ccc(cc1)c1nnn(n1)C)cccc3
• InChI: InChI=1S/C21H21N5O3/c1-25-23-19(22-24-25)14-6-8-15(9-7-14)20(28)26-10-17-16-4-2-3-5-18(16)29-13-21(17,11-26)12-27/h2-9,17,27H,10-13H2,1H3/t17-,21-/m1/s1
• InChIKey: LUEOJIQYIKRRCT-DYESRHJHSA-N

名称和登记号

名称

• IUPAC标准名: [(2S,6S)-4-[4-(2-methyl-2H-1,2,3,4-tetrazol-5-yl)benzoyl]-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-[4-(2-methyl-1,2,3,4-tetrazol-5-yl)benzoyl]-8-oxa-4-azatricyclo[7.4.0.0^2,^6]trideca-1(9),10,12-trien-6-yl]methanol
• 别名: [(3aS*,9bS*)-2-[4-(2-methyl-2H-tetrazol-5-yl)benzoyl]-1,2,3,9b-tetrahydrochromeno[3,4-c]pyrrol-3a(4H)-yl]methanol

理论计算性质

JChem

• Acid pKa: 14.977186
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.9662828
• LogD (pH = 7.4): 1.966283
• Log P: 1.966283
• 摩尔折射率: 130.2366 cm^3
• 极化性: 40.751835 Å^3
• 极化表面积: 93.37 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: 6
• 质子供体: 1
• Log P: 1.32
• LOG S: -3.18
• 极化表面积: 93.37 Å^2
• 可自由旋转的化学键: 3