[(2S,6S)-11-methoxy-4-{[4-(propan-2-yl)-4H-1,2,4-triazol-3-yl]methyl}-8-oxa-4-azatricyclo[7.4.0.02,6]trideca-1(9),10,12-trien-6-yl]methanol

• ChemBase编号: 520775
• 分子式: C19H26N4O3
• 平均质量: 358.43474
• 单一同位素质量: 358.20049071
• SMILES: c1(n(cnn1)C(C)C)CN1C[C@@]2([C@@H](c3c(OC2)cc(cc3)OC)C1)CO
• Canonical SMILES: OC[C@@]12COc3c([C@H]2CN(C1)Cc1nncn1C(C)C)ccc(c3)OC
• InChI: InChI=1S/C19H26N4O3/c1-13(2)23-12-20-21-18(23)8-22-7-16-15-5-4-14(25-3)6-17(15)26-11-19(16,9-22)10-24/h4-6,12-13,16,24H,7-11H2,1-3H3/t16-,19-/m1/s1
• InChIKey: JBDSNHXXXQWZAE-VQIMIIECSA-N

名称和登记号

名称

• IUPAC标准名: [(2S,6S)-11-methoxy-4-{[4-(propan-2-yl)-4H-1,2,4-triazol-3-yl]methyl}-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-[(4-isopropyl-1,2,4-triazol-3-yl)methyl]-11-methoxy-8-oxa-4-azatricyclo[7.4.0.0^2,^6]trideca-1(9),10,12-trien-6-yl]methanol
• 别名: [(3aS*,9bS*)-2-[(4-isopropyl-4H-1,2,4-triazol-3-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: 14.978027
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.2406671
• LogD (pH = 7.4): 0.070172705
• Log P: 0.19518656
• 摩尔折射率: 100.3546 cm^3
• 极化性: 38.010372 Å^3
• 极化表面积: 72.64 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: 6
• 质子供体: 1
• Log P: 1.38
• LOG S: -1.98
• 极化表面积: 72.64 Å^2
• 可自由旋转的化学键: 5