[(2S,6S)-4-[(5-cyclopentyl-1,2,4-oxadiazol-3-yl)methyl]-8-oxa-4-azatricyclo[7.4.0.02,6]trideca-1(13),9,11-trien-6-yl]methanol

• ChemBase编号: 494345
• 分子式: C20H25N3O3
• 平均质量: 355.4308
• 单一同位素质量: 355.18959168
• SMILES: [C@@]12([C@@H](c3c(OC2)cccc3)CN(C1)Cc1nc(on1)C1CCCC1)CO
• Canonical SMILES: OC[C@@]12COc3c([C@H]2CN(C1)Cc1noc(n1)C1CCCC1)cccc3
• InChI: InChI=1S/C20H25N3O3/c24-12-20-11-23(9-16(20)15-7-3-4-8-17(15)25-13-20)10-18-21-19(26-22-18)14-5-1-2-6-14/h3-4,7-8,14,16,24H,1-2,5-6,9-13H2/t16-,20-/m1/s1
• InChIKey: BXIGHHQNARHYBR-OXQOHEQNSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.978027
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.63706
• LogD (pH = 7.4): 2.4566875
• Log P: 2.4889123
• 摩尔折射率: 98.498 cm^3
• 极化性: 37.621986 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: 2.58
• LOG S: -2.99
• 极化表面积: 71.62 Å^2
• 可自由旋转的化学键: 4