[(2S,6S)-4-{3,6-dimethyl-[1,2]oxazolo[5,4-b]pyridine-4-carbonyl}-8-oxa-4-azatricyclo[7.4.0.02,6]trideca-1(9),10,12-trien-6-yl]methanol

• ChemBase编号: 507820
• 分子式: C21H21N3O4
• 平均质量: 379.40914
• 单一同位素质量: 379.15320617
• SMILES: N1(C(=O)c2c3c(onc3C)nc(c2)C)C[C@H]2[C@@](C1)(COc1c2cccc1)CO
• Canonical SMILES: OC[C@@]12COc3c([C@H]2CN(C1)C(=O)c1cc(C)nc2c1c(C)no2)cccc3
• InChI: InChI=1S/C21H21N3O4/c1-12-7-15(18-13(2)23-28-19(18)22-12)20(26)24-8-16-14-5-3-4-6-17(14)27-11-21(16,9-24)10-25/h3-7,16,25H,8-11H2,1-2H3/t16-,21-/m1/s1
• InChIKey: ZFAHBHRDFBTOCP-IIBYNOLFSA-N

名称和登记号

名称

• IUPAC标准名: [(2S,6S)-4-{3,6-dimethyl-[1,2]oxazolo[5,4-b]pyridine-4-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-{3,6-dimethyl-[1,2]oxazolo[5,4-b]pyridine-4-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-[(3,6-dimethylisoxazolo[5,4-b]pyridin-4-yl)carbonyl]-1,2,3,9b-tetrahydrochromeno[3,4-c]pyrrol-3a(4H)-yl]methanol

理论计算性质

JChem

• Acid pKa: 14.977186
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.51410115
• LogD (pH = 7.4): 0.5141029
• Log P: 0.51410294
• 摩尔折射率: 102.4068 cm^3
• 极化性: 39.147617 Å^3
• 极化表面积: 88.69 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 0.9
• LOG S: -2.73
• 极化表面积: 88.69 Å^2
• 可自由旋转的化学键: 2