2-[(3aS,6aS)-1-methyl-octahydropyrrolo[3,4-b]pyrrol-5-yl]-4-(trifluoromethyl)pyridine

• ChemBase编号: 332328
• 分子式: C13H16F3N3
• 平均质量: 271.2814496
• 单一同位素质量: 271.12963219
• SMILES: N1(c2cc(C(F)(F)F)ccn2)C[C@@H]2[C@H](C1)CCN2C
• Canonical SMILES: CN1CC[C@@H]2[C@H]1CN(C2)c1nccc(c1)C(F)(F)F
• InChI: InChI=1S/C13H16F3N3/c1-18-5-3-9-7-19(8-11(9)18)12-6-10(2-4-17-12)13(14,15)16/h2,4,6,9,11H,3,5,7-8H2,1H3/t9-,11+/m0/s1
• InChIKey: LRYGGIAPGHDDTD-GXSJLCMTSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(3aS,6aS)-1-methyl-octahydropyrrolo[3,4-b]pyrrol-5-yl]-4-(trifluoromethyl)pyridine
• IUPAC传统名: 2-[(3aS,6aS)-1-methyl-hexahydropyrrolo[3,4-b]pyrrol-5-yl]-4-(trifluoromethyl)pyridine
• 别名: (3aS,6aS)-1-methyl-5-[4-(trifluoromethyl)pyridin-2-yl]octahydropyrrolo[3,4-b]pyrrole

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.86799884
• LogD (pH = 7.4): 0.87846106
• Log P: 2.3085604
• 摩尔折射率: 67.8874 cm^3
• 极化性: 24.616817 Å^3
• 极化表面积: 19.37 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 2.29
• LOG S: -2.13
• 极化表面积: 19.37 Å^2
• 可自由旋转的化学键: 2