[(2S,6S)-4-(1H-imidazol-4-ylmethyl)-11-methoxy-8-oxa-4-azatricyclo[7.4.0.02,6]trideca-1(13),9,11-trien-6-yl]methanol

• ChemBase编号: 540611
• 分子式: C17H21N3O3
• 平均质量: 315.36694
• 单一同位素质量: 315.15829155
• SMILES: [C@@]12([C@@H](c3c(OC2)cc(cc3)OC)CN(C1)Cc1nc[nH]c1)CO
• Canonical SMILES: OC[C@@]12COc3c([C@H]2CN(C1)Cc1c[nH]cn1)ccc(c3)OC
• InChI: InChI=1S/C17H21N3O3/c1-22-13-2-3-14-15-7-20(6-12-5-18-11-19-12)8-17(15,9-21)10-23-16(14)4-13/h2-5,11,15,21H,6-10H2,1H3,(H,18,19)/t15-,17-/m1/s1
• InChIKey: BEUPCHJMGNSKQI-NVXWUHKLSA-N

名称和登记号

名称

• IUPAC标准名: [(2S,6S)-4-(1H-imidazol-4-ylmethyl)-11-methoxy-8-oxa-4-azatricyclo[7.4.0.0^2,^6]trideca-1(13),9,11-trien-6-yl]methanol
• IUPAC传统名: [(2S,6S)-4-(1H-imidazol-4-ylmethyl)-11-methoxy-8-oxa-4-azatricyclo[7.4.0.0^2,^6]trideca-1(13),9,11-trien-6-yl]methanol
• 别名: [(3aS*,9bS*)-2-(1H-imidazol-4-ylmethyl)-7-methoxy-1,2,3,9b-tetrahydrochromeno[3,4-c]pyrrol-3a(4H)-yl]methanol

理论计算性质

JChem

• Acid pKa: 12.904951
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.6868832
• LogD (pH = 7.4): -0.1955755
• Log P: 0.16688462
• 摩尔折射率: 86.2251 cm^3
• 极化性: 33.4391 Å^3
• 极化表面积: 70.61 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: 2
• Log P: 0.2
• LOG S: -0.66
• 极化表面积: 70.61 Å^2
• 可自由旋转的化学键: 4