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

• ChemBase编号: 693505
• 分子式: C21H21N3O3
• 平均质量: 363.40974
• 单一同位素质量: 363.15829155
• SMILES: [C@@]12([C@@H](c3c(OC2)cccc3)CN(C1)Cc1cnc(nc1)c1occc1)CO
• Canonical SMILES: OC[C@@]12COc3c([C@H]2CN(C1)Cc1cnc(nc1)c1ccco1)cccc3
• InChI: InChI=1S/C21H21N3O3/c25-13-21-12-24(11-17(21)16-4-1-2-5-18(16)27-14-21)10-15-8-22-20(23-9-15)19-6-3-7-26-19/h1-9,17,25H,10-14H2/t17-,21-/m1/s1
• InChIKey: IDKROBHLKLKNPF-DYESRHJHSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.97803
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.7722448
• LogD (pH = 7.4): 1.0192246
• Log P: 1.9148729
• 摩尔折射率: 111.7956 cm^3
• 极化性: 39.4621 Å^3
• 极化表面积: 71.62 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 1.68
• LOG S: -2.28
• 极化表面积: 71.62 Å^2
• 可自由旋转的化学键: 4