[(2S,6S)-4-(2,5-dimethylfuran-3-carbonyl)-8-oxa-4-azatricyclo[7.4.0.02,6]trideca-1(9),10,12-trien-6-yl]methanol

• ChemBase编号: 409609
• 分子式: C19H21NO4
• 平均质量: 327.37434
• 单一同位素质量: 327.14705816
• SMILES: c1(C(=O)N2C[C@H]3[C@@](C2)(COc2c3cccc2)CO)c(oc(c1)C)C
• Canonical SMILES: OC[C@@]12COc3c([C@H]2CN(C1)C(=O)c1cc(oc1C)C)cccc3
• InChI: InChI=1S/C19H21NO4/c1-12-7-15(13(2)24-12)18(22)20-8-16-14-5-3-4-6-17(14)23-11-19(16,9-20)10-21/h3-7,16,21H,8-11H2,1-2H3/t16-,19-/m1/s1
• InChIKey: BIBJTPFYWMODOK-VQIMIIECSA-N

名称和登记号

名称

• IUPAC标准名: [(2S,6S)-4-(2,5-dimethylfuran-3-carbonyl)-8-oxa-4-azatricyclo[7.4.0.0^2,^6]trideca-1(9),10,12-trien-6-yl]methanol
• IUPAC传统名: [(2S,6S)-4-(2,5-dimethylfuran-3-carbonyl)-8-oxa-4-azatricyclo[7.4.0.0^2,^6]trideca-1(9),10,12-trien-6-yl]methanol
• 别名: [(3aS*,9bS*)-2-(2,5-dimethyl-3-furoyl)-1,2,3,9b-tetrahydrochromeno[3,4-c]pyrrol-3a(4H)-yl]methanol

理论计算性质

JChem

• Acid pKa: 14.977186
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.2575177
• LogD (pH = 7.4): 1.2575178
• Log P: 1.2575178
• 摩尔折射率: 90.4712 cm^3
• 极化性: 34.063522 Å^3
• 极化表面积: 62.91 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.43
• LOG S: -3.66
• 极化表面积: 62.91 Å^2
• 可自由旋转的化学键: 2