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

• ChemBase编号: 863668
• 分子式: C23H23NO4
• 平均质量: 377.43302
• 单一同位素质量: 377.16270822
• SMILES: c1(C(=O)N2C[C@H]3[C@@](C2)(COc2c3cccc2)CO)c(c2c(o1)ccc(c2)C)C
• Canonical SMILES: OC[C@@]12COc3c([C@H]2CN(C1)C(=O)c1oc2c(c1C)cc(cc2)C)cccc3
• InChI: InChI=1S/C23H23NO4/c1-14-7-8-20-17(9-14)15(2)21(28-20)22(26)24-10-18-16-5-3-4-6-19(16)27-13-23(18,11-24)12-25/h3-9,18,25H,10-13H2,1-2H3/t18-,23-/m1/s1
• InChIKey: IINHJYAJXYHPBB-WZONZLPQSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.977184
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.824117
• LogD (pH = 7.4): 2.824117
• Log P: 2.824117
• 摩尔折射率: 106.4594 cm^3
• 极化性: 41.551697 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: 2.71
• LOG S: -4.27
• 极化表面积: 62.91 Å^2
• 可自由旋转的化学键: 2