1-[(3aR,6aR)-2-cyclopentyl-octahydropyrrolo[3,4-c]pyrrole-3a-carbonyl]piperidine-4-carboxamide

• ChemBase编号: 466778
• 分子式: C18H30N4O2
• 平均质量: 334.4564
• 单一同位素质量: 334.23687622
• SMILES: [C@]12(C(=O)N3CCC(C(=O)N)CC3)CN(C[C@H]1CNC2)C1CCCC1
• Canonical SMILES: NC(=O)C1CCN(CC1)C(=O)[C@]12CNC[C@@H]2CN(C1)C1CCCC1
• InChI: InChI=1S/C18H30N4O2/c19-16(23)13-5-7-21(8-6-13)17(24)18-11-20-9-14(18)10-22(12-18)15-3-1-2-4-15/h13-15,20H,1-12H2,(H2,19,23)/t14-,18-/m1/s1
• InChIKey: NXHBIYSHLNUPBO-RDTXWAMCSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(3aR,6aR)-2-cyclopentyl-octahydropyrrolo[3,4-c]pyrrole-3a-carbonyl]piperidine-4-carboxamide
• IUPAC传统名: 1-[(3aR,6aR)-2-cyclopentyl-hexahydropyrrolo[3,4-c]pyrrole-3a-carbonyl]piperidine-4-carboxamide
• 别名: 1-{[(3aR*,6aR*)-2-cyclopentylhexahydropyrrolo[3,4-c]pyrrol-3a(1H)-yl]carbonyl}piperidine-4-carboxamide

理论计算性质

JChem

• Acid pKa: 16.244635
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -7.119571
• LogD (pH = 7.4): -5.464696
• Log P: -0.6747319
• 摩尔折射率: 92.5959 cm^3
• 极化性: 36.445744 Å^3
• 极化表面积: 78.67 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: 4
• 质子供体: 2
• Log P: 0.78
• LOG S: -2.3
• 极化表面积: 78.67 Å^2
• 可自由旋转的化学键: 3