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

• ChemBase编号: 386408
• 分子式: C21H24N2O2
• 平均质量: 336.42746
• 单一同位素质量: 336.18377802
• SMILES: N12[C@@]3(C(=O)N(C[C@@H]3C[C@H]1c1ccc(c3oc(cc3)C)cc1)C)CCC2
• Canonical SMILES: Cc1ccc(o1)c1ccc(cc1)[C@@H]1C[C@@H]2[C@]3(N1CCC3)C(=O)N(C2)C
• InChI: InChI=1S/C21H24N2O2/c1-14-4-9-19(25-14)16-7-5-15(6-8-16)18-12-17-13-22(2)20(24)21(17)10-3-11-23(18)21/h4-9,17-18H,3,10-13H2,1-2H3/t17-,18-,21-/m0/s1
• InChIKey: SSJCMKZWFYHYDG-WFXMLNOXSA-N

名称和登记号

名称

• IUPAC标准名: (5S,9aS,9bS)-2-methyl-5-[4-(5-methylfuran-2-yl)phenyl]-octahydro-1H-pyrrolo[3,4-h]pyrrolizin-1-one
• IUPAC传统名: (5S,9aS,9bS)-2-methyl-5-[4-(5-methylfuran-2-yl)phenyl]-hexahydro-3H-pyrrolo[3,4-h]pyrrolizin-1-one
• 别名: (3aS*,5S*,9aS*)-2-methyl-5-[4-(5-methyl-2-furyl)phenyl]hexahydro-7H-pyrrolo[3,4-g]pyrrolizin-1(2H)-one

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): -0.6781603
• LogD (pH = 7.4): 0.8435502
• Log P: 2.587773
• 摩尔折射率: 97.4801 cm^3
• 极化性: 38.88292 Å^3
• 极化表面积: 36.69 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: 3
• 质子供体: 0
• Log P: 3.96
• LOG S: -3.28
• 极化表面积: 36.69 Å^2
• 可自由旋转的化学键: 2