(3ar,6ar)-N-{[4-(3-fluorophenyl)oxan-4-yl]methyl}-octahydropyrrolo[3,4-c]pyrrole-3a-carboxamide

• ChemBase编号: 365001
• 分子式: C19H26FN3O2
• 平均质量: 347.4270432
• 单一同位素质量: 347.20090531
• SMILES: [C@]12(C(=O)NCC3(c4cc(F)ccc4)CCOCC3)[C@@H](CNC2)CNC1
• Canonical SMILES: Fc1cccc(c1)C1(CCOCC1)CNC(=O)[C@]12CNC[C@@H]2CNC1
• InChI: InChI=1S/C19H26FN3O2/c20-16-3-1-2-14(8-16)18(4-6-25-7-5-18)11-23-17(24)19-12-21-9-15(19)10-22-13-19/h1-3,8,15,21-22H,4-7,9-13H2,(H,23,24)/t15-,19-
• InChIKey: PYGLFWGPRNAEHM-RHDGDCLCSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.007077
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -5.890442
• LogD (pH = 7.4): -4.0528073
• Log P: 0.17396778
• 摩尔折射率: 93.7902 cm^3
• 极化性: 36.702873 Å^3
• 极化表面积: 62.39 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: 1.79
• LOG S: -3.26
• 极化表面积: 62.39 Å^2
• 可自由旋转的化学键: 4