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

• ChemBase编号: 742426
• 分子式: C16H19N3O2
• 平均质量: 285.34096
• 单一同位素质量: 285.14772686
• SMILES: [C@@]12([C@@H](c3c(OC2)cccc3)CN(C1)Cc1nc[nH]c1)CO
• Canonical SMILES: OC[C@@]12COc3c([C@H]2CN(C1)Cc1c[nH]cn1)cccc3
• InChI: InChI=1S/C16H19N3O2/c20-9-16-8-19(6-12-5-17-11-18-12)7-14(16)13-3-1-2-4-15(13)21-10-16/h1-5,11,14,20H,6-10H2,(H,17,18)/t14-,16-/m1/s1
• InChIKey: ITGXBOVEZAJRCD-GDBMZVCRSA-N

名称和登记号

名称

• IUPAC标准名: [(2S,6S)-4-(1H-imidazol-4-ylmethyl)-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)-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)-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: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.6622663
• LogD (pH = 7.4): -0.12137917
• Log P: 0.32455587
• 摩尔折射率: 79.7619 cm^3
• 极化性: 30.911959 Å^3
• 极化表面积: 61.38 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: 4
• 质子供体: 2
• Log P: 0.41
• LOG S: -0.62
• 极化表面积: 61.38 Å^2
• 可自由旋转的化学键: 3