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

• ChemBase编号: 646989
• 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]1c1c(n[nH]c1)c1cc(F)ccc1)Cc1c(OC)cccc1)CCC2
• Canonical SMILES: COc1ccccc1CN1C[C@H]2[C@]3(C1=O)CCCN3[C@@H](C2)c1c[nH]nc1c1cccc(c1)F
• InChI: InChI=1S/C26H27FN4O2/c1-33-23-9-3-2-6-18(23)15-30-16-19-13-22(31-11-5-10-26(19,31)25(30)32)21-14-28-29-24(21)17-7-4-8-20(27)12-17/h2-4,6-9,12,14,19,22H,5,10-11,13,15-16H2,1H3,(H,28,29)/t19-,22-,26-/m0/s1
• InChIKey: ZJXRBAIXGCTFMO-NHZRIVAWSA-N

名称和登记号

名称

• IUPAC标准名: (5S,9aS,9bS)-5-[3-(3-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-[3-(3-fluorophenyl)-1H-pyrazol-4-yl]-2-[(2-methoxyphenyl)methyl]-hexahydro-3H-pyrrolo[3,4-h]pyrrolizin-1-one
• 别名: (3aS*,5S*,9aS*)-5-[3-(3-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

• 摩尔折射率: 124.5471 cm^3
• 极化性: 48.8033 Å^3
• 极化表面积: 61.46 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 14.382793
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.8164716
• LogD (pH = 7.4): 2.5596004
• Log P: 3.727503

Provided by Chembridge

• 极化表面积: 61.46 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 4
• 质子供体: 1
• Log P: 3.67
• LOG S: -4.81