2-{[(3aS,6aS)-1-[(5-methylthiophen-2-yl)methyl]-octahydropyrrolo[2,3-c]pyrrol-5-yl]methyl}-5-(furan-2-yl)-1,3,4-oxadiazole

• ChemBase编号: 534322
• 分子式: C19H22N4O2S
• 平均质量: 370.46858
• 单一同位素质量: 370.14634696
• SMILES: c1(nnc(o1)CN1C[C@H]2[C@H](N(Cc3sc(cc3)C)CC2)C1)c1occc1
• Canonical SMILES: Cc1ccc(s1)CN1CC[C@@H]2[C@H]1CN(C2)Cc1nnc(o1)c1ccco1
• InChI: InChI=1S/C19H22N4O2S/c1-13-4-5-15(26-13)10-23-7-6-14-9-22(11-16(14)23)12-18-20-21-19(25-18)17-3-2-8-24-17/h2-5,8,14,16H,6-7,9-12H2,1H3/t14-,16+/m0/s1
• InChIKey: CEHSTCQQEXFBAS-GOEBONIOSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[(3aS,6aS)-1-[(5-methylthiophen-2-yl)methyl]-octahydropyrrolo[2,3-c]pyrrol-5-yl]methyl}-5-(furan-2-yl)-1,3,4-oxadiazole
• IUPAC传统名: 2-{[(3aS,6aS)-1-[(5-methylthiophen-2-yl)methyl]-hexahydropyrrolo[2,3-c]pyrrol-5-yl]methyl}-5-(furan-2-yl)-1,3,4-oxadiazole
• 别名: (3aS,6aS)-5-{[5-(2-furyl)-1,3,4-oxadiazol-2-yl]methyl}-1-[(5-methyl-2-thienyl)methyl]octahydropyrrolo[3,4-b]pyrrole

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.9305251
• LogD (pH = 7.4): 0.64935386
• Log P: 2.310118
• 摩尔折射率: 112.1751 cm^3
• 极化性: 38.944916 Å^3
• 极化表面积: 58.54 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 0.98
• LOG S: -1.73
• 极化表面积: 58.54 Å^2
• 可自由旋转的化学键: 5