(1S,2S,4R)-1,7,7-trimethyl-4-[3-(3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl)-1,2,4-oxadiazol-5-yl]bicyclo[2.2.1]heptan-2-ol

• ChemBase编号: 583764
• 分子式: C21H28N4O2
• 平均质量: 368.47262
• 单一同位素质量: 368.22122616
• SMILES: c1(nc([C@@]23C([C@@]([C@H](C2)O)(CC3)C)(C)C)on1)c1c2c(cnc1C)CNCC2
• Canonical SMILES: O[C@H]1C[C@]2(C([C@]1(C)CC2)(C)C)c1onc(n1)c1c(C)ncc2c1CCNC2
• InChI: InChI=1S/C21H28N4O2/c1-12-16(14-5-8-22-10-13(14)11-23-12)17-24-18(27-25-17)21-7-6-20(4,15(26)9-21)19(21,2)3/h11,15,22,26H,5-10H2,1-4H3/t15-,20+,21-/m0/s1
• InChIKey: QFNGELVSSHJOIK-RVHYNSKXSA-N

名称和登记号

名称

• IUPAC标准名: (1S,2S,4R)-1,7,7-trimethyl-4-[3-(3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl)-1,2,4-oxadiazol-5-yl]bicyclo[2.2.1]heptan-2-ol
• IUPAC传统名: (1S,2S,4R)-1,7,7-trimethyl-4-[3-(3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl)-1,2,4-oxadiazol-5-yl]bicyclo[2.2.1]heptan-2-ol
• 别名: (1S*,2S*,4R*)-1,7,7-trimethyl-4-[3-(3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl)-1,2,4-oxadiazol-5-yl]bicyclo[2.2.1]heptan-2-ol

理论计算性质

JChem

• Acid pKa: 14.656954
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.4108249
• LogD (pH = 7.4): 1.1491672
• Log P: 2.695823
• 摩尔折射率: 114.381 cm^3
• 极化性: 40.32374 Å^3
• 极化表面积: 84.07 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: 2
• Log P: 2.52
• LOG S: -3.03
• 极化表面积: 84.07 Å^2
• 可自由旋转的化学键: 2