[(2S,6S)-4-[(3-methyl-1-benzofuran-2-yl)methyl]-8-oxa-4-azatricyclo[7.4.0.02,6]trideca-1(13),9,11-trien-6-yl]methanol

• ChemBase编号: 764856
• 分子式: C22H23NO3
• 平均质量: 349.42292
• 单一同位素质量: 349.1677936
• SMILES: [C@@]12([C@@H](c3c(OC2)cccc3)CN(C1)Cc1c(c2c(o1)cccc2)C)CO
• Canonical SMILES: OC[C@@]12COc3c([C@H]2CN(C1)Cc1oc2c(c1C)cccc2)cccc3
• InChI: InChI=1S/C22H23NO3/c1-15-16-6-2-5-9-20(16)26-21(15)11-23-10-18-17-7-3-4-8-19(17)25-14-22(18,12-23)13-24/h2-9,18,24H,10-14H2,1H3/t18-,22-/m1/s1
• InChIKey: CSNYDKNJVVXOES-XMSQKQJNSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.978029
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.34309873
• LogD (pH = 7.4): 1.1338036
• Log P: 2.9541
• 摩尔折射率: 101.0891 cm^3
• 极化性: 40.255455 Å^3
• 极化表面积: 45.84 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: 1
• Log P: 3.7
• LOG S: -3.9
• 极化表面积: 45.84 Å^2
• 可自由旋转的化学键: 3