3-{4-[(3aS,6aS)-1-methyl-octahydropyrrolo[3,4-b]pyrrole-5-carbonyl]phenyl}-5-cyclopropyl-1,2,4-oxadiazole

• ChemBase编号: 436560
• 分子式: C19H22N4O2
• 平均质量: 338.40358
• 单一同位素质量: 338.17427596
• SMILES: n1c(noc1C1CC1)c1ccc(C(=O)N2C[C@@H]3[C@H](C2)CCN3C)cc1
• Canonical SMILES: CN1CC[C@@H]2[C@H]1CN(C2)C(=O)c1ccc(cc1)c1noc(n1)C1CC1
• InChI: InChI=1S/C19H22N4O2/c1-22-9-8-15-10-23(11-16(15)22)19(24)14-6-2-12(3-7-14)17-20-18(25-21-17)13-4-5-13/h2-3,6-7,13,15-16H,4-5,8-11H2,1H3/t15-,16+/m0/s1
• InChIKey: LAJXXWZHMATSME-JKSUJKDBSA-N

名称和登记号

名称

• IUPAC标准名: 3-{4-[(3aS,6aS)-1-methyl-octahydropyrrolo[3,4-b]pyrrole-5-carbonyl]phenyl}-5-cyclopropyl-1,2,4-oxadiazole
• IUPAC传统名: 3-{4-[(3aS,6aS)-1-methyl-hexahydropyrrolo[3,4-b]pyrrole-5-carbonyl]phenyl}-5-cyclopropyl-1,2,4-oxadiazole
• 别名: (3aS,6aS)-5-[4-(5-cyclopropyl-1,2,4-oxadiazol-3-yl)benzoyl]-1-methyloctahydropyrrolo[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): -0.5327219
• LogD (pH = 7.4): 1.2550205
• Log P: 2.2957335
• 摩尔折射率: 106.0674 cm^3
• 极化性: 36.22809 Å^3
• 极化表面积: 62.47 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: 5
• 质子供体: 0
• Log P: 1.31
• LOG S: -2.79
• 极化表面积: 62.47 Å^2
• 可自由旋转的化学键: 3