(3aR,7aS)-2-{[5-(1,5-dimethyl-1H-pyrrol-2-yl)-1,3,4-oxadiazol-2-yl]methyl}-5-methyl-2,3,3a,4,7,7a-hexahydro-1H-isoindole

• ChemBase编号: 862861
• 分子式: C18H24N4O
• 平均质量: 312.40936
• 单一同位素质量: 312.19501141
• SMILES: c1(c2n(c(cc2)C)C)nnc(o1)CN1C[C@H]2[C@@H](C1)CC=C(C2)C
• Canonical SMILES: CC1=CC[C@H]2[C@@H](C1)CN(C2)Cc1nnc(o1)c1ccc(n1C)C
• InChI: InChI=1S/C18H24N4O/c1-12-4-6-14-9-22(10-15(14)8-12)11-17-19-20-18(23-17)16-7-5-13(2)21(16)3/h4-5,7,14-15H,6,8-11H2,1-3H3/t14-,15+/m1/s1
• InChIKey: ZXLODKVRTWJSLV-CABCVRRESA-N

名称和登记号

名称

• IUPAC标准名: (3aR,7aS)-2-{[5-(1,5-dimethyl-1H-pyrrol-2-yl)-1,3,4-oxadiazol-2-yl]methyl}-5-methyl-2,3,3a,4,7,7a-hexahydro-1H-isoindole
• IUPAC传统名: (3aR,7aS)-2-{[5-(1,5-dimethylpyrrol-2-yl)-1,3,4-oxadiazol-2-yl]methyl}-5-methyl-1,3,3a,4,7,7a-hexahydroisoindole
• 别名: (3aR*,7aS*)-2-{[5-(1,5-dimethyl-1H-pyrrol-2-yl)-1,3,4-oxadiazol-2-yl]methyl}-5-methyl-2,3,3a,4,7,7a-hexahydro-1H-isoindole

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -1.1261756
• LogD (pH = 7.4): 0.59444946
• Log P: 1.8597358
• 摩尔折射率: 103.9202 cm^3
• 极化性: 35.1886 Å^3
• 极化表面积: 47.09 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: 4
• 质子供体: 0
• Log P: 2.19
• LOG S: -2.34
• 极化表面积: 47.09 Å^2
• 可自由旋转的化学键: 3