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

• ChemBase编号: 371445
• 分子式: C19H22N4O
• 平均质量: 322.40418
• 单一同位素质量: 322.17936134
• SMILES: C1(=O)[C@@]23N([C@H](c4cn(nc4)C)C[C@H]2CN1c1ccccc1)CCC3
• Canonical SMILES: Cn1ncc(c1)[C@@H]1C[C@@H]2[C@]3(N1CCC3)C(=O)N(C2)c1ccccc1
• InChI: InChI=1S/C19H22N4O/c1-21-12-14(11-20-21)17-10-15-13-22(16-6-3-2-4-7-16)18(24)19(15)8-5-9-23(17)19/h2-4,6-7,11-12,15,17H,5,8-10,13H2,1H3/t15-,17-,19-/m0/s1
• InChIKey: JYMJQSQNVZXODJ-IEZWGBDMSA-N

名称和登记号

名称

• IUPAC标准名: (5S,9aS,9bS)-5-(1-methyl-1H-pyrazol-4-yl)-2-phenyl-octahydro-1H-pyrrolo[3,4-h]pyrrolizin-1-one
• IUPAC传统名: (5S,9aS,9bS)-5-(1-methylpyrazol-4-yl)-2-phenyl-hexahydro-3H-pyrrolo[3,4-h]pyrrolizin-1-one
• 别名: (3aS*,5S*,9aS*)-5-(1-methyl-1H-pyrazol-4-yl)-2-phenylhexahydro-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): -0.72935176
• LogD (pH = 7.4): 1.0378486
• Log P: 1.7665582
• 摩尔折射率: 103.4843 cm^3
• 极化性: 35.59715 Å^3
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.33
• LOG S: -2.89
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 2