2-{4-[(3ar,6ar)-octahydropyrrolo[3,4-c]pyrrole-3a-carbonyl]piperazin-1-yl}-1-(piperidin-1-yl)ethan-1-one

• ChemBase编号: 318778
• 分子式: C18H31N5O2
• 平均质量: 349.47104
• 单一同位素质量: 349.24777526
• SMILES: [C@@]12(C(=O)N3CCN(CC(=O)N4CCCCC4)CC3)[C@H](CNC2)CNC1
• Canonical SMILES: O=C(N1CCCCC1)CN1CCN(CC1)C(=O)[C@]12CNC[C@@H]2CNC1
• InChI: InChI=1S/C18H31N5O2/c24-16(22-4-2-1-3-5-22)12-21-6-8-23(9-7-21)17(25)18-13-19-10-15(18)11-20-14-18/h15,19-20H,1-14H2/t15-,18-
• InChIKey: VMAVGXNRHANDRG-RZDIXWSQSA-N

名称和登记号

名称

• IUPAC标准名: 2-{4-[(3ar,6ar)-octahydropyrrolo[3,4-c]pyrrole-3a-carbonyl]piperazin-1-yl}-1-(piperidin-1-yl)ethan-1-one
• IUPAC传统名: 2-{4-[(3ar,6ar)-hexahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carbonyl]piperazin-1-yl}-1-(piperidin-1-yl)ethanone
• 别名: cis-3a-{[4-(2-oxo-2-piperidin-1-ylethyl)piperazin-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): -8.335314
• LogD (pH = 7.4): -6.0975394
• Log P: -1.8627713
• 摩尔折射率: 96.5762 cm^3
• 极化性: 37.974438 Å^3
• 极化表面积: 67.92 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: 2
• Log P: 1.95
• LOG S: -3.41
• 极化表面积: 67.92 Å^2
• 可自由旋转的化学键: 3