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

• ChemBase编号: 860730
• 分子式: C20H28FN3O
• 平均质量: 345.4542232
• 单一同位素质量: 345.22164075
• SMILES: [C@]12([C@@H](CN(C1)C)CNC2)C(=O)NCC1(c2cc(F)ccc2)CCCC1
• Canonical SMILES: CN1C[C@@H]2[C@](C1)(CNC2)C(=O)NCC1(CCCC1)c1cccc(c1)F
• InChI: InChI=1S/C20H28FN3O/c1-24-11-16-10-22-13-20(16,14-24)18(25)23-12-19(7-2-3-8-19)15-5-4-6-17(21)9-15/h4-6,9,16,22H,2-3,7-8,10-14H2,1H3,(H,23,25)/t16-,20-/m1/s1
• InChIKey: QBZKHTJOPWPNHA-OXQOHEQNSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.147873
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -3.825489
• LogD (pH = 7.4): -1.7953018
• Log P: 1.8049434
• 摩尔折射率: 96.9354 cm^3
• 极化性: 37.83446 Å^3
• 极化表面积: 44.37 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: 3
• 质子供体: 2
• Log P: 2.67
• LOG S: -4.0
• 极化表面积: 44.37 Å^2
• 可自由旋转的化学键: 4