1-[(3ar,6ar)-octahydropyrrolo[3,4-c]pyrrole-3a-carbonyl]-4-[(5-cyclopropyl-1,2,4-oxadiazol-3-yl)methyl]piperidine

• ChemBase编号: 788972
• 分子式: C18H27N5O2
• 平均质量: 345.43928
• 单一同位素质量: 345.21647513
• SMILES: [C@]12(C(=O)N3CCC(Cc4nc(on4)C4CC4)CC3)[C@H](CNC1)CNC2
• Canonical SMILES: O=C([C@]12CNC[C@@H]2CNC1)N1CCC(CC1)Cc1noc(n1)C1CC1
• InChI: InChI=1S/C18H27N5O2/c24-17(18-10-19-8-14(18)9-20-11-18)23-5-3-12(4-6-23)7-15-21-16(25-22-15)13-1-2-13/h12-14,19-20H,1-11H2/t14-,18-
• InChIKey: QLTDGKFJPCMQGL-PPUGGXLSSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(3ar,6ar)-octahydropyrrolo[3,4-c]pyrrole-3a-carbonyl]-4-[(5-cyclopropyl-1,2,4-oxadiazol-3-yl)methyl]piperidine
• IUPAC传统名: 1-[(3ar,6ar)-hexahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carbonyl]-4-[(5-cyclopropyl-1,2,4-oxadiazol-3-yl)methyl]piperidine
• 别名: cis-3a-({4-[(5-cyclopropyl-1,2,4-oxadiazol-3-yl)methyl]piperidin-1-yl}carbonyl)octahydropyrrolo[3,4-c]pyrrole

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -6.182913
• LogD (pH = 7.4): -4.255712
• Log P: 0.05172928
• 摩尔折射率: 94.1356 cm^3
• 极化性: 36.12439 Å^3
• 极化表面积: 83.29 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: -0.28
• LOG S: -2.79
• 极化表面积: 83.29 Å^2
• 可自由旋转的化学键: 4