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

• ChemBase编号: 574945
• 分子式: C20H27N3O2
• 平均质量: 341.44728
• 单一同位素质量: 341.21032712
• SMILES: [C@@]12([C@@H](c3c(OC2)cccc3)CN(C1)Cc1nc([nH]c1)CCCC)CO
• Canonical SMILES: CCCCc1[nH]cc(n1)CN1C[C@H]2[C@](C1)(CO)COc1c2cccc1
• InChI: InChI=1S/C20H27N3O2/c1-2-3-8-19-21-9-15(22-19)10-23-11-17-16-6-4-5-7-18(16)25-14-20(17,12-23)13-24/h4-7,9,17,24H,2-3,8,10-14H2,1H3,(H,21,22)/t17-,20-/m1/s1
• InChIKey: QMODDNSJGQFSRV-YLJYHZDGSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.277889
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.046289705
• LogD (pH = 7.4): 1.558425
• Log P: 2.0372937
• 摩尔折射率: 98.0315 cm^3
• 极化性: 38.198685 Å^3
• 极化表面积: 61.38 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: 4
• 质子供体: 2
• Log P: 1.79
• LOG S: -2.21
• 极化表面积: 61.38 Å^2
• 可自由旋转的化学键: 6