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

• ChemBase编号: 384338
• 分子式: C18H22FN5O
• 平均质量: 343.3985832
• 单一同位素质量: 343.18083857
• SMILES: [C@]12([C@@H](CN(C1)C)CNC2)C(=O)NCc1cn(nc1)c1cc(F)ccc1
• Canonical SMILES: CN1C[C@@H]2[C@](C1)(CNC2)C(=O)NCc1cnn(c1)c1cccc(c1)F
• InChI: InChI=1S/C18H22FN5O/c1-23-10-14-8-20-11-18(14,12-23)17(25)21-6-13-7-22-24(9-13)16-4-2-3-15(19)5-16/h2-5,7,9,14,20H,6,8,10-12H2,1H3,(H,21,25)/t14-,18-/m1/s1
• InChIKey: GVQNGRMYCHXAKT-RDTXWAMCSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.704365
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -5.160376
• LogD (pH = 7.4): -3.1350644
• Log P: 0.43371567
• 摩尔折射率: 94.2726 cm^3
• 极化性: 36.439247 Å^3
• 极化表面积: 62.19 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: 4
• 质子供体: 2
• Log P: 2.08
• LOG S: -3.48
• 极化表面积: 62.19 Å^2
• 可自由旋转的化学键: 4