(3aR,6aR)-2-cyclopentyl-N-[(3-propyl-1,2-oxazol-5-yl)methyl]-octahydropyrrolo[3,4-c]pyrrole-3a-carboxamide

• ChemBase编号: 473950
• 分子式: C19H30N4O2
• 平均质量: 346.4671
• 单一同位素质量: 346.23687622
• SMILES: [C@@]12(CN(C[C@H]1CNC2)C1CCCC1)C(=O)NCc1onc(c1)CCC
• Canonical SMILES: CCCc1noc(c1)CNC(=O)[C@]12CNC[C@@H]2CN(C1)C1CCCC1
• InChI: InChI=1S/C19H30N4O2/c1-2-5-15-8-17(25-22-15)10-21-18(24)19-12-20-9-14(19)11-23(13-19)16-6-3-4-7-16/h8,14,16,20H,2-7,9-13H2,1H3,(H,21,24)/t14-,19-/m1/s1
• InChIKey: XXHNXOMBFUNRNT-AUUYWEPGSA-N

名称和登记号

名称

• IUPAC标准名: (3aR,6aR)-2-cyclopentyl-N-[(3-propyl-1,2-oxazol-5-yl)methyl]-octahydropyrrolo[3,4-c]pyrrole-3a-carboxamide
• IUPAC传统名: (3aR,6aR)-2-cyclopentyl-N-[(3-propyl-1,2-oxazol-5-yl)methyl]-hexahydropyrrolo[3,4-c]pyrrole-3a-carboxamide
• 别名: (3aR*,6aR*)-2-cyclopentyl-N-[(3-propylisoxazol-5-yl)methyl]hexahydropyrrolo[3,4-c]pyrrole-3a(1H)-carboxamide

理论计算性质

JChem

• Acid pKa: 13.533798
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -5.3202076
• LogD (pH = 7.4): -3.6566362
• Log P: 1.1209183
• 摩尔折射率: 97.2466 cm^3
• 极化性: 37.774326 Å^3
• 极化表面积: 70.4 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 2.56
• LOG S: -3.92
• 极化表面积: 70.4 Å^2
• 可自由旋转的化学键: 6