[(2S,6S)-4-{[2-(ethylsulfanyl)pyrimidin-5-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: 479352
• 分子式: C20H25N3O3S
• 平均质量: 387.4958
• 单一同位素质量: 387.16166268
• SMILES: [C@@]12([C@@H](c3c(OC2)cc(cc3)OC)CN(C1)Cc1cnc(nc1)SCC)CO
• Canonical SMILES: CCSc1ncc(cn1)CN1C[C@H]2[C@](C1)(CO)COc1c2ccc(c1)OC
• InChI: InChI=1S/C20H25N3O3S/c1-3-27-19-21-7-14(8-22-19)9-23-10-17-16-5-4-15(25-2)6-18(16)26-13-20(17,11-23)12-24/h4-8,17,24H,3,9-13H2,1-2H3/t17-,20-/m1/s1
• InChIKey: XAMJMQAHCSDMCG-YLJYHZDGSA-N

名称和登记号

名称

• IUPAC标准名: [(2S,6S)-4-{[2-(ethylsulfanyl)pyrimidin-5-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-{[2-(ethylsulfanyl)pyrimidin-5-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-{[2-(ethylthio)pyrimidin-5-yl]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: 14.97803
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.07861003
• LogD (pH = 7.4): 1.526706
• Log P: 1.8404056
• 摩尔折射率: 107.9595 cm^3
• 极化性: 41.588463 Å^3
• 极化表面积: 67.71 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 1.9
• LOG S: -2.64
• 极化表面积: 67.71 Å^2
• 可自由旋转的化学键: 6