1-[(2S,6S)-6-(hydroxymethyl)-11-methoxy-8-oxa-4-azatricyclo[7.4.0.02,6]trideca-1(13),9,11-trien-4-yl]-4-(1H-1,2,4-triazol-1-yl)butan-1-one

• ChemBase编号: 331025
• 分子式: C19H24N4O4
• 平均质量: 372.41826
• 单一同位素质量: 372.17975527
• SMILES: [C@@]12([C@@H](c3c(OC2)cc(cc3)OC)CN(C1)C(=O)CCCn1ncnc1)CO
• Canonical SMILES: OC[C@@]12COc3c([C@H]2CN(C1)C(=O)CCCn1cncn1)ccc(c3)OC
• InChI: InChI=1S/C19H24N4O4/c1-26-14-4-5-15-16-8-22(9-19(16,10-24)11-27-17(15)7-14)18(25)3-2-6-23-13-20-12-21-23/h4-5,7,12-13,16,24H,2-3,6,8-11H2,1H3/t16-,19-/m1/s1
• InChIKey: GYUZMIJBUHGSCQ-VQIMIIECSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(2S,6S)-6-(hydroxymethyl)-11-methoxy-8-oxa-4-azatricyclo[7.4.0.0^2,^6]trideca-1(13),9,11-trien-4-yl]-4-(1H-1,2,4-triazol-1-yl)butan-1-one
• IUPAC传统名: 1-[(2S,6S)-6-(hydroxymethyl)-11-methoxy-8-oxa-4-azatricyclo[7.4.0.0^2,^6]trideca-1(13),9,11-trien-4-yl]-4-(1,2,4-triazol-1-yl)butan-1-one
• 别名: [(3aS*,9bS*)-7-methoxy-2-[4-(1H-1,2,4-triazol-1-yl)butanoyl]-1,2,3,9b-tetrahydrochromeno[3,4-c]pyrrol-3a(4H)-yl]methanol

理论计算性质

JChem

• Acid pKa: 14.977202
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.3523522
• LogD (pH = 7.4): -0.35210994
• Log P: -0.35210684
• 摩尔折射率: 110.4819 cm^3
• 极化性: 37.883305 Å^3
• 极化表面积: 89.71 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: 0.24
• LOG S: -3.43
• 极化表面积: 89.71 Å^2
• 可自由旋转的化学键: 6