(5S,9aS,9bS)-5-[2,4-dimethyl-6-(1H-pyrazol-1-yl)phenyl]-2-[(5-methylfuran-2-yl)methyl]-octahydro-1H-pyrrolo[3,4-h]pyrrolizin-1-one

• ChemBase编号: 569752
• 分子式: C26H30N4O2
• 平均质量: 430.542
• 单一同位素质量: 430.23687622
• SMILES: N12[C@@]3(C(=O)N(C[C@@H]3C[C@H]1c1c(n3nccc3)cc(cc1C)C)Cc1oc(cc1)C)CCC2
• Canonical SMILES: Cc1cc(C)c(c(c1)n1cccn1)[C@@H]1C[C@@H]2[C@]3(N1CCC3)C(=O)N(C2)Cc1ccc(o1)C
• InChI: InChI=1S/C26H30N4O2/c1-17-12-18(2)24(23(13-17)30-11-5-9-27-30)22-14-20-15-28(16-21-7-6-19(3)32-21)25(31)26(20)8-4-10-29(22)26/h5-7,9,11-13,20,22H,4,8,10,14-16H2,1-3H3/t20-,22-,26-/m0/s1
• InChIKey: UPXKUFZRRIMPJZ-YBXDKENTSA-N

名称和登记号

名称

• IUPAC标准名: (5S,9aS,9bS)-5-[2,4-dimethyl-6-(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-[2,4-dimethyl-6-(pyrazol-1-yl)phenyl]-2-[(5-methylfuran-2-yl)methyl]-hexahydro-3H-pyrrolo[3,4-h]pyrrolizin-1-one
• 别名: (3aS*,5S*,9aS*)-5-[2,4-dimethyl-6-(1H-pyrazol-1-yl)phenyl]-2-[(5-methyl-2-furyl)methyl]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): 0.6561454
• LogD (pH = 7.4): 2.311117
• Log P: 3.777682
• 摩尔折射率: 125.4006 cm^3
• 极化性: 48.116917 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: 4.34
• LOG S: -4.82
• 极化表面积: 54.51 Å^2
• 可自由旋转的化学键: 4