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

• ChemBase编号: 316600
• 分子式: C26H27FN4O2
• 平均质量: 446.5165832
• 单一同位素质量: 446.21180434
• SMILES: N12[C@@]3(C(=O)N(C[C@@H]3C[C@H]1c1cn(nc1)c1c(F)cccc1)Cc1c(OC)cccc1)CCC2
• Canonical SMILES: COc1ccccc1CN1C[C@H]2[C@]3(C1=O)CCCN3[C@@H](C2)c1cnn(c1)c1ccccc1F
• InChI: InChI=1S/C26H27FN4O2/c1-33-24-10-5-2-7-18(24)15-29-17-20-13-23(30-12-6-11-26(20,30)25(29)32)19-14-28-31(16-19)22-9-4-3-8-21(22)27/h2-5,7-10,14,16,20,23H,6,11-13,15,17H2,1H3/t20-,23-,26-/m0/s1
• InChIKey: IQAUFFCNCXHHOZ-CHZKFRDHSA-N

名称和登记号

名称

• IUPAC标准名: (5S,9aS,9bS)-5-[1-(2-fluorophenyl)-1H-pyrazol-4-yl]-2-[(2-methoxyphenyl)methyl]-octahydro-1H-pyrrolo[3,4-h]pyrrolizin-1-one
• IUPAC传统名: (5S,9aS,9bS)-5-[1-(2-fluorophenyl)pyrazol-4-yl]-2-[(2-methoxyphenyl)methyl]-hexahydro-3H-pyrrolo[3,4-h]pyrrolizin-1-one
• 别名: (3aS*,5S*,9aS*)-5-[1-(2-fluorophenyl)-1H-pyrazol-4-yl]-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): 1.0367429
• LogD (pH = 7.4): 2.7974527
• Log P: 3.4760618
• 摩尔折射率: 124.4572 cm^3
• 极化性: 48.132683 Å^3
• 极化表面积: 50.6 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 3.98
• LOG S: -4.75
• 极化表面积: 50.6 Å^2
• 可自由旋转的化学键: 4