(5S,9aS,9bS)-5-[4-(difluoromethoxy)phenyl]-2-(2-phenylethyl)-octahydro-1H-pyrrolo[3,4-h]pyrrolizin-1-one

• ChemBase编号: 503097
• 分子式: C24H26F2N2O2
• 平均质量: 412.4722464
• 单一同位素质量: 412.19623452
• SMILES: N12[C@@]3(C(=O)N(C[C@@H]3C[C@H]1c1ccc(OC(F)F)cc1)CCc1ccccc1)CCC2
• Canonical SMILES: FC(Oc1ccc(cc1)[C@@H]1C[C@@H]2[C@]3(N1CCC3)C(=O)N(C2)CCc1ccccc1)F
• InChI: InChI=1S/C24H26F2N2O2/c25-23(26)30-20-9-7-18(8-10-20)21-15-19-16-27(14-11-17-5-2-1-3-6-17)22(29)24(19)12-4-13-28(21)24/h1-3,5-10,19,21,23H,4,11-16H2/t19-,21-,24-/m0/s1
• InChIKey: BPVOOOQPFNOEJP-PTLVVNQVSA-N

名称和登记号

名称

• IUPAC标准名: (5S,9aS,9bS)-5-[4-(difluoromethoxy)phenyl]-2-(2-phenylethyl)-octahydro-1H-pyrrolo[3,4-h]pyrrolizin-1-one
• IUPAC传统名: (5S,9aS,9bS)-5-[4-(difluoromethoxy)phenyl]-2-(2-phenylethyl)-hexahydro-3H-pyrrolo[3,4-h]pyrrolizin-1-one
• 别名: (3aS*,5S*,9aS*)-5-[4-(difluoromethoxy)phenyl]-2-(2-phenylethyl)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): 1.5097764
• LogD (pH = 7.4): 3.2411878
• Log P: 4.4629607
• 摩尔折射率: 110.643 cm^3
• 极化性: 42.640816 Å^3
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 4.42
• LOG S: -4.34
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 5