[(2S,6S)-4-{5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-a]azepine-3-carbonyl}-8-oxa-4-azatricyclo[7.4.0.02,6]trideca-1(9),10,12-trien-6-yl]methanol

• ChemBase编号: 416006
• 分子式: C20H24N4O3
• 平均质量: 368.42956
• 单一同位素质量: 368.18484065
• SMILES: c1(n2c(nn1)CCCCC2)C(=O)N1C[C@H]2[C@@](C1)(COc1c2cccc1)CO
• Canonical SMILES: OC[C@@]12COc3c([C@H]2CN(C1)C(=O)c1nnc2n1CCCCC2)cccc3
• InChI: InChI=1S/C20H24N4O3/c25-12-20-11-23(10-15(20)14-6-3-4-7-16(14)27-13-20)19(26)18-22-21-17-8-2-1-5-9-24(17)18/h3-4,6-7,15,25H,1-2,5,8-13H2/t15-,20-/m1/s1
• InChIKey: MCLWTWCQXYMNDR-FOIQADDNSA-N

名称和登记号

名称

• IUPAC标准名: [(2S,6S)-4-{5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-a]azepine-3-carbonyl}-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-{5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-a]azepine-3-carbonyl}-8-oxa-4-azatricyclo[7.4.0.0^2,^6]trideca-1(9),10,12-trien-6-yl]methanol
• 别名: [(3aS*,9bS*)-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylcarbonyl)-1,2,3,9b-tetrahydrochromeno[3,4-c]pyrrol-3a(4H)-yl]methanol

理论计算性质

JChem

• Log P: 0.47965395
• 摩尔折射率: 101.7413 cm^3
• 极化性: 37.949368 Å^3
• 极化表面积: 80.48 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true
• Acid pKa: 14.977184
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.47958422
• LogD (pH = 7.4): 0.4796531

Provided by Chembridge

• Log P: 1.08
• LOG S: -2.81
• 极化表面积: 80.48 Å^2
• 可自由旋转的化学键: 2
• 质子受体: 5
• 质子供体: 1