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

• ChemBase编号: 483570
• 分子式: C22H28N4O2
• 平均质量: 380.48332
• 单一同位素质量: 380.22122616
• SMILES: C1(=O)[C@@]23N([C@H](c4c(nn(c4)CC)C)C[C@H]2CN1c1cc(OC)ccc1)CCC3
• Canonical SMILES: COc1cccc(c1)N1C[C@H]2[C@]3(C1=O)CCCN3[C@@H](C2)c1cn(nc1C)CC
• InChI: InChI=1S/C22H28N4O2/c1-4-24-14-19(15(2)23-24)20-11-16-13-25(17-7-5-8-18(12-17)28-3)21(27)22(16)9-6-10-26(20)22/h5,7-8,12,14,16,20H,4,6,9-11,13H2,1-3H3/t16-,20-,22-/m0/s1
• InChIKey: XGNYPVFXCFWLNI-BUKVSMQUSA-N

名称和登记号

名称

• IUPAC标准名: (5S,9aS,9bS)-5-(1-ethyl-3-methyl-1H-pyrazol-4-yl)-2-(3-methoxyphenyl)-octahydro-1H-pyrrolo[3,4-h]pyrrolizin-1-one
• IUPAC传统名: (5S,9aS,9bS)-5-(1-ethyl-3-methylpyrazol-4-yl)-2-(3-methoxyphenyl)-hexahydro-3H-pyrrolo[3,4-h]pyrrolizin-1-one
• 别名: (3aS*,5S*,9aS*)-5-(1-ethyl-3-methyl-1H-pyrazol-4-yl)-2-(3-methoxyphenyl)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): -0.40385425
• LogD (pH = 7.4): 1.3639067
• Log P: 2.097065
• 摩尔折射率: 119.2876 cm^3
• 极化性: 41.718628 Å^3
• 极化表面积: 50.6 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: 5
• 质子供体: 0
• Log P: 3.08
• LOG S: -3.59
• 极化表面积: 50.6 Å^2
• 可自由旋转的化学键: 2