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

• ChemBase编号: 765559
• 分子式: C25H28N4O2
• 平均质量: 416.51542
• 单一同位素质量: 416.22122616
• SMILES: N12[C@@]3(C(=O)N(C[C@@H]3C[C@H]1c1c(n3nccc3)ccc(c1)C)Cc1oc(cc1)C)CCC2
• Canonical SMILES: Cc1ccc(c(c1)[C@@H]1C[C@@H]2[C@]3(N1CCC3)C(=O)N(C2)Cc1ccc(o1)C)n1cccn1
• InChI: InChI=1S/C25H28N4O2/c1-17-5-8-22(29-12-4-10-26-29)21(13-17)23-14-19-15-27(16-20-7-6-18(2)31-20)24(30)25(19)9-3-11-28(23)25/h4-8,10,12-13,19,23H,3,9,11,14-16H2,1-2H3/t19-,23-,25-/m0/s1
• InChIKey: KNCCXEGHVLBMFK-QXWFJRNPSA-N

名称和登记号

名称

• IUPAC标准名: (5S,9aS,9bS)-5-[5-methyl-2-(1H-pyrazol-1-yl)phenyl]-2-[(5-methylfuran-2-yl)methyl]-octahydro-1H-pyrrolo[3,4-h]pyrrolizin-1-one
• IUPAC传统名: (5S,9aS,9bS)-5-[5-methyl-2-(pyrazol-1-yl)phenyl]-2-[(5-methylfuran-2-yl)methyl]-hexahydro-3H-pyrrolo[3,4-h]pyrrolizin-1-one
• 别名: (3aS*,5S*,9aS*)-2-[(5-methyl-2-furyl)methyl]-5-[5-methyl-2-(1H-pyrazol-1-yl)phenyl]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): 0.24705413
• LogD (pH = 7.4): 1.9558136
• Log P: 3.2642605
• 摩尔折射率: 120.3594 cm^3
• 极化性: 46.35039 Å^3
• 极化表面积: 54.51 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: 3.89
• LOG S: -4.4
• 极化表面积: 54.51 Å^2
• 可自由旋转的化学键: 4