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

• ChemBase编号: 397357
• 分子式: C16H19N3O3
• 平均质量: 301.34036
• 单一同位素质量: 301.14264148
• SMILES: [C@@]12([C@@H](c3c(OC2)cccc3)CN(C1)Cc1nnc(o1)C)CO
• Canonical SMILES: OC[C@@]12COc3c([C@H]2CN(C1)Cc1nnc(o1)C)cccc3
• InChI: InChI=1S/C16H19N3O3/c1-11-17-18-15(22-11)7-19-6-13-12-4-2-3-5-14(12)21-10-16(13,8-19)9-20/h2-5,13,20H,6-10H2,1H3/t13-,16-/m1/s1
• InChIKey: BFUXQACMTAKMGN-CZUORRHYSA-N

名称和登记号

名称

• IUPAC标准名: [(2S,6S)-4-[(5-methyl-1,3,4-oxadiazol-2-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-methyl-1,3,4-oxadiazol-2-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-methyl-1,3,4-oxadiazol-2-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): -2.1046412
• LogD (pH = 7.4): -0.6508898
• Log P: -0.46077508
• 摩尔折射率: 82.0226 cm^3
• 极化性: 31.00026 Å^3
• 极化表面积: 71.62 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 1.09
• LOG S: -1.32
• 极化表面积: 71.62 Å^2
• 可自由旋转的化学键: 3