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

• ChemBase编号: 617097
• 分子式: C19H22N4O
• 平均质量: 322.40418
• 单一同位素质量: 322.17936134
• SMILES: N12[C@@]3(C(=O)N(C[C@@H]3C[C@H]1c1cn(nc1)c1ccccc1)C)CCC2
• Canonical SMILES: CN1C[C@H]2[C@]3(C1=O)CCCN3[C@@H](C2)c1cnn(c1)c1ccccc1
• InChI: InChI=1S/C19H22N4O/c1-21-13-15-10-17(22-9-5-8-19(15,22)18(21)24)14-11-20-23(12-14)16-6-3-2-4-7-16/h2-4,6-7,11-12,15,17H,5,8-10,13H2,1H3/t15-,17-,19-/m0/s1
• InChIKey: QXERWZWTJWWGBE-IEZWGBDMSA-N

名称和登记号

名称

• IUPAC标准名: (5S,9aS,9bS)-2-methyl-5-(1-phenyl-1H-pyrazol-4-yl)-octahydro-1H-pyrrolo[3,4-h]pyrrolizin-1-one
• IUPAC传统名: (5S,9aS,9bS)-2-methyl-5-(1-phenylpyrazol-4-yl)-hexahydro-3H-pyrrolo[3,4-h]pyrrolizin-1-one
• 别名: (3aS*,5S*,9aS*)-2-methyl-5-(1-phenyl-1H-pyrazol-4-yl)hexahydro-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): -0.9327708
• LogD (pH = 7.4): 0.83997107
• Log P: 1.7665582
• 摩尔折射率: 93.165 cm^3
• 极化性: 36.36878 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: 2.24
• LOG S: -2.46
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 2