(3ar,6ar)-N-{[1-methyl-5-(trifluoromethyl)-1H-1,3-benzodiazol-2-yl]methyl}-octahydropyrrolo[3,4-c]pyrrole-3a-carboxamide

• ChemBase编号: 402181
• 分子式: C17H20F3N5O
• 平均质量: 367.3688096
• 单一同位素质量: 367.16199495
• SMILES: n1c(n(c2c1cc(C(F)(F)F)cc2)C)CNC(=O)[C@@]12[C@H](CNC2)CNC1
• Canonical SMILES: O=C([C@]12CNC[C@@H]2CNC1)NCc1nc2c(n1C)ccc(c2)C(F)(F)F
• InChI: InChI=1S/C17H20F3N5O/c1-25-13-3-2-10(17(18,19)20)4-12(13)24-14(25)7-23-15(26)16-8-21-5-11(16)6-22-9-16/h2-4,11,21-22H,5-9H2,1H3,(H,23,26)/t11-,16-
• InChIKey: AKBVBLORMYSMRD-SXUIPJSXSA-N

名称和登记号

名称

• IUPAC标准名: (3ar,6ar)-N-{[1-methyl-5-(trifluoromethyl)-1H-1,3-benzodiazol-2-yl]methyl}-octahydropyrrolo[3,4-c]pyrrole-3a-carboxamide
• IUPAC传统名: (3ar,6ar)-N-{[1-methyl-5-(trifluoromethyl)-1,3-benzodiazol-2-yl]methyl}-hexahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxamide
• 别名: cis-N-{[1-methyl-5-(trifluoromethyl)-1H-benzimidazol-2-yl]methyl}hexahydropyrrolo[3,4-c]pyrrole-3a(1H)-carboxamide

理论计算性质

JChem

• Acid pKa: 12.006276
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -5.841848
• LogD (pH = 7.4): -3.9417403
• Log P: -0.05198635
• 摩尔折射率: 89.5077 cm^3
• 极化性: 34.969456 Å^3
• 极化表面积: 70.98 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: 3
• Log P: 1.13
• LOG S: -2.84
• 极化表面积: 70.98 Å^2
• 可自由旋转的化学键: 4