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

• ChemBase编号: 522793
• 分子式: C18H25F3N4
• 平均质量: 354.4131096
• 单一同位素质量: 354.20313148
• SMILES: N1(C[C@@H]2[C@H](C1)CCN2C)C1CCN(c2ncc(C(F)(F)F)cc2)CC1
• Canonical SMILES: CN1CC[C@@H]2[C@H]1CN(C2)C1CCN(CC1)c1ccc(cn1)C(F)(F)F
• InChI: InChI=1S/C18H25F3N4/c1-23-7-4-13-11-25(12-16(13)23)15-5-8-24(9-6-15)17-3-2-14(10-22-17)18(19,20)21/h2-3,10,13,15-16H,4-9,11-12H2,1H3/t13-,16+/m0/s1
• InChIKey: TUBMBJGRSWNZGR-XJKSGUPXSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.8052928
• LogD (pH = 7.4): -0.84816796
• Log P: 2.3353665
• 摩尔折射率: 93.3385 cm^3
• 极化性: 34.543602 Å^3
• 极化表面积: 22.61 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: 3
• 质子供体: 0
• Log P: 2.81
• LOG S: -3.18
• 极化表面积: 22.61 Å^2
• 可自由旋转的化学键: 3