(3aR,6aR)-2-cyclopentyl-N-{[1-(propan-2-yl)-1H-pyrazol-4-yl]methyl}-octahydropyrrolo[3,4-c]pyrrole-3a-carboxamide

• ChemBase编号: 678469
• 分子式: C19H31N5O
• 平均质量: 345.48234
• 单一同位素质量: 345.25286064
• SMILES: [C@@]12(CN(C[C@H]1CNC2)C1CCCC1)C(=O)NCc1cn(nc1)C(C)C
• Canonical SMILES: O=C([C@]12CNC[C@@H]2CN(C1)C1CCCC1)NCc1cnn(c1)C(C)C
• InChI: InChI=1S/C19H31N5O/c1-14(2)24-10-15(8-22-24)7-21-18(25)19-12-20-9-16(19)11-23(13-19)17-5-3-4-6-17/h8,10,14,16-17,20H,3-7,9,11-13H2,1-2H3,(H,21,25)/t16-,19-/m1/s1
• InChIKey: WZFGJQDKCSPKPC-VQIMIIECSA-N

名称和登记号

名称

• IUPAC标准名: (3aR,6aR)-2-cyclopentyl-N-{[1-(propan-2-yl)-1H-pyrazol-4-yl]methyl}-octahydropyrrolo[3,4-c]pyrrole-3a-carboxamide
• IUPAC传统名: (3aR,6aR)-2-cyclopentyl-N-[(1-isopropylpyrazol-4-yl)methyl]-hexahydropyrrolo[3,4-c]pyrrole-3a-carboxamide
• 别名: (3aR*,6aR*)-2-cyclopentyl-N-[(1-isopropyl-1H-pyrazol-4-yl)methyl]hexahydropyrrolo[3,4-c]pyrrole-3a(1H)-carboxamide

理论计算性质

JChem

• Acid pKa: 15.51918
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -5.688658
• LogD (pH = 7.4): -4.0449963
• Log P: 0.7611401
• 摩尔折射率: 110.1785 cm^3
• 极化性: 38.59212 Å^3
• 极化表面积: 62.19 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.21
• LOG S: -3.61
• 极化表面积: 62.19 Å^2
• 可自由旋转的化学键: 5