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

• ChemBase编号: 622414
• 分子式: C18H23N3O2
• 平均质量: 313.39412
• 单一同位素质量: 313.17902699
• SMILES: [C@@]12([C@@H](c3c(OC2)cccc3)CN(C1)CCc1n(ccn1)C)CO
• Canonical SMILES: OC[C@@]12COc3c([C@H]2CN(C1)CCc1nccn1C)cccc3
• InChI: InChI=1S/C18H23N3O2/c1-20-9-7-19-17(20)6-8-21-10-15-14-4-2-3-5-16(14)23-13-18(15,11-21)12-22/h2-5,7,9,15,22H,6,8,10-13H2,1H3/t15-,18-/m1/s1
• InChIKey: BQAZDKFMLYCWAB-CRAIPNDOSA-N

名称和登记号

名称

• IUPAC标准名: [(2S,6S)-4-[2-(1-methyl-1H-imidazol-2-yl)ethyl]-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-(1-methylimidazol-2-yl)ethyl]-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-(1-methyl-1H-imidazol-2-yl)ethyl]-1,2,3,9b-tetrahydrochromeno[3,4-c]pyrrol-3a(4H)-yl]methanol

理论计算性质

JChem

• Acid pKa: 14.978047
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.8500898
• LogD (pH = 7.4): -0.80121136
• Log P: 0.7769393
• 摩尔折射率: 89.2072 cm^3
• 极化性: 34.437553 Å^3
• 极化表面积: 50.52 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: 4
• 质子供体: 1
• Log P: 1.3
• LOG S: -1.59
• 极化表面积: 50.52 Å^2
• 可自由旋转的化学键: 4