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

• ChemBase编号: 438538
• 分子式: C20H25NO4
• 平均质量: 343.4168
• 单一同位素质量: 343.17835829
• SMILES: [C@@]12([C@@H](c3c(OC2)cc(cc3)OC)CN(C1)Cc1oc(cc1)CC)CO
• Canonical SMILES: OC[C@@]12COc3c([C@H]2CN(C1)Cc1ccc(o1)CC)ccc(c3)OC
• InChI: InChI=1S/C20H25NO4/c1-3-14-4-5-16(25-14)9-21-10-18-17-7-6-15(23-2)8-19(17)24-13-20(18,11-21)12-22/h4-8,18,22H,3,9-13H2,1-2H3/t18-,20-/m1/s1
• InChIKey: OWDSTCUFFOTORH-UYAOXDASSA-N

名称和登记号

名称

• IUPAC标准名: [(2S,6S)-4-[(5-ethylfuran-2-yl)methyl]-11-methoxy-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-ethylfuran-2-yl)methyl]-11-methoxy-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-ethyl-2-furyl)methyl]-7-methoxy-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: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.828947
• LogD (pH = 7.4): 0.9328971
• Log P: 1.9862131
• 摩尔折射率: 95.8571 cm^3
• 极化性: 37.088604 Å^3
• 极化表面积: 55.07 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.73
• LOG S: -3.03
• 极化表面积: 55.07 Å^2
• 可自由旋转的化学键: 5