(5S,9aS,9bS)-5-(3,5-difluorophenyl)-2-[(4-methoxyphenyl)methyl]-octahydro-1H-pyrrolo[3,4-h]pyrrolizin-1-one

• ChemBase编号: 374410
• 分子式: C23H24F2N2O2
• 平均质量: 398.4456664
• 单一同位素质量: 398.18058446
• SMILES: N12[C@@]3(C(=O)N(C[C@@H]3C[C@H]1c1cc(cc(c1)F)F)Cc1ccc(cc1)OC)CCC2
• Canonical SMILES: COc1ccc(cc1)CN1C[C@H]2[C@]3(C1=O)CCCN3[C@@H](C2)c1cc(F)cc(c1)F
• InChI: InChI=1S/C23H24F2N2O2/c1-29-20-5-3-15(4-6-20)13-26-14-17-11-21(16-9-18(24)12-19(25)10-16)27-8-2-7-23(17,27)22(26)28/h3-6,9-10,12,17,21H,2,7-8,11,13-14H2,1H3/t17-,21-,23-/m0/s1
• InChIKey: XMJBEZNCATVLJN-HYVJGQCMSA-N

名称和登记号

名称

• IUPAC标准名: (5S,9aS,9bS)-5-(3,5-difluorophenyl)-2-[(4-methoxyphenyl)methyl]-octahydro-1H-pyrrolo[3,4-h]pyrrolizin-1-one
• IUPAC传统名: (5S,9aS,9bS)-5-(3,5-difluorophenyl)-2-[(4-methoxyphenyl)methyl]-hexahydro-3H-pyrrolo[3,4-h]pyrrolizin-1-one
• 别名: (3aS*,5S*,9aS*)-5-(3,5-difluorophenyl)-2-(4-methoxybenzyl)hexahydro-7H-pyrrolo[3,4-g]pyrrolizin-1(2H)-one

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.5424328
• LogD (pH = 7.4): 3.1794076
• Log P: 3.5329454
• 摩尔折射率: 106.3119 cm^3
• 极化性: 40.737164 Å^3
• 极化表面积: 32.78 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: 0
• Log P: 3.87
• LOG S: -3.63
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 3