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

• ChemBase编号: 536748
• 分子式: C24H26F2N2O3
• 平均质量: 428.4716464
• 单一同位素质量: 428.19114914
• SMILES: N12[C@@]3(C(=O)N(C[C@@H]3C[C@H]1c1c(OC(F)F)cccc1)Cc1c(OC)cccc1)CCC2
• Canonical SMILES: COc1ccccc1CN1C[C@H]2[C@]3(C1=O)CCCN3[C@@H](C2)c1ccccc1OC(F)F
• InChI: InChI=1S/C24H26F2N2O3/c1-30-20-9-4-2-7-16(20)14-27-15-17-13-19(28-12-6-11-24(17,28)22(27)29)18-8-3-5-10-21(18)31-23(25)26/h2-5,7-10,17,19,23H,6,11-15H2,1H3/t17-,19-,24-/m0/s1
• InChIKey: YRCQLRQDBXPISL-KDLAUNOPSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.9396963
• LogD (pH = 7.4): 3.6105402
• Log P: 4.0166283
• 摩尔折射率: 112.3512 cm^3
• 极化性: 43.344257 Å^3
• 极化表面积: 42.01 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: 4
• 质子供体: 0
• Log P: 3.95
• LOG S: -4.21
• 极化表面积: 42.01 Å^2
• 可自由旋转的化学键: 5