2-{4-[(3aR,6aR)-2-methyl-octahydropyrrolo[3,4-c]pyrrole-3a-carbonyl]piperazin-1-yl}-N-tert-butylacetamide

• ChemBase编号: 626990
• 分子式: C18H33N5O2
• 平均质量: 351.48692
• 单一同位素质量: 351.26342532
• SMILES: [C@@]12(C(=O)N3CCN(CC(=O)NC(C)(C)C)CC3)[C@@H](CN(C1)C)CNC2
• Canonical SMILES: O=C(NC(C)(C)C)CN1CCN(CC1)C(=O)[C@]12CNC[C@@H]2CN(C1)C
• InChI: InChI=1S/C18H33N5O2/c1-17(2,3)20-15(24)11-22-5-7-23(8-6-22)16(25)18-12-19-9-14(18)10-21(4)13-18/h14,19H,5-13H2,1-4H3,(H,20,24)/t14-,18-/m1/s1
• InChIKey: DKOFNOYDFZTHSV-RDTXWAMCSA-N

名称和登记号

名称

• IUPAC标准名: 2-{4-[(3aR,6aR)-2-methyl-octahydropyrrolo[3,4-c]pyrrole-3a-carbonyl]piperazin-1-yl}-N-tert-butylacetamide
• IUPAC传统名: 2-{4-[(3aR,6aR)-2-methyl-hexahydropyrrolo[3,4-c]pyrrole-3a-carbonyl]piperazin-1-yl}-N-tert-butylacetamide
• 别名: N-(tert-butyl)-2-(4-{[(3aR*,6aR*)-2-methylhexahydropyrrolo[3,4-c]pyrrol-3a(1H)-yl]carbonyl}piperazin-1-yl)acetamide

理论计算性质

JChem

• Acid pKa: 15.27942
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -7.418377
• LogD (pH = 7.4): -5.04645
• Log P: -1.4998058
• 摩尔折射率: 98.6378 cm^3
• 极化性: 38.698414 Å^3
• 极化表面积: 67.92 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: 5
• 质子供体: 2
• Log P: 1.75
• LOG S: -3.26
• 极化表面积: 67.92 Å^2
• 可自由旋转的化学键: 4