[(2S,6S)-4-[(5-methylfuran-2-yl)methyl]-8-oxa-4-azatricyclo[7.4.0.02,6]trideca-1(13),9,11-trien-6-yl]methanol

• ChemBase编号: 785214
• 分子式: C18H21NO3
• 平均质量: 299.36424
• 单一同位素质量: 299.15214354
• SMILES: [C@@]12([C@@H](c3c(OC2)cccc3)CN(C1)Cc1oc(cc1)C)CO
• Canonical SMILES: OC[C@@]12COc3c([C@H]2CN(C1)Cc1ccc(o1)C)cccc3
• InChI: InChI=1S/C18H21NO3/c1-13-6-7-14(22-13)8-19-9-16-15-4-2-3-5-17(15)21-12-18(16,10-19)11-20/h2-7,16,20H,8-12H2,1H3/t16-,18-/m1/s1
• InChIKey: ZKXSWCIYGMPADQ-SJLPKXTDSA-N

名称和登记号

名称

• IUPAC标准名: [(2S,6S)-4-[(5-methylfuran-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-[(5-methylfuran-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-[(5-methyl-2-furyl)methyl]-1,2,3,9b-tetrahydrochromeno[3,4-c]pyrrol-3a(4H)-yl]methanol

理论计算性质

JChem

• Acid pKa: 14.978028
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.3391508
• LogD (pH = 7.4): 0.38998318
• Log P: 1.621362
• 摩尔折射率: 84.8699 cm^3
• 极化性: 32.72546 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: 2.41
• LOG S: -2.43
• 极化表面积: 45.84 Å^2
• 可自由旋转的化学键: 3