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

• ChemBase编号: 454176
• 分子式: C26H28N2O3
• 平均质量: 416.51212
• 单一同位素质量: 416.20999277
• SMILES: N12[C@@]3(C(=O)N(C[C@@H]3C[C@H]1c1c(c3oc(cc3)C)cccc1)Cc1oc(cc1)C)CCC2
• Canonical SMILES: Cc1ccc(o1)CN1C[C@H]2[C@]3(C1=O)CCCN3[C@@H](C2)c1ccccc1c1ccc(o1)C
• InChI: InChI=1S/C26H28N2O3/c1-17-8-10-20(30-17)16-27-15-19-14-23(28-13-5-12-26(19,28)25(27)29)21-6-3-4-7-22(21)24-11-9-18(2)31-24/h3-4,6-11,19,23H,5,12-16H2,1-2H3/t19-,23-,26-/m0/s1
• InChIKey: URXAZAKSHSXDMZ-CZZAQMAHSA-N

名称和登记号

名称

• IUPAC标准名: (5S,9aS,9bS)-2-[(5-methylfuran-2-yl)methyl]-5-[2-(5-methylfuran-2-yl)phenyl]-octahydro-1H-pyrrolo[3,4-h]pyrrolizin-1-one
• IUPAC传统名: (5S,9aS,9bS)-2-[(5-methylfuran-2-yl)methyl]-5-[2-(5-methylfuran-2-yl)phenyl]-hexahydro-3H-pyrrolo[3,4-h]pyrrolizin-1-one
• 别名: (3aS*,5S*,9aS*)-2-[(5-methyl-2-furyl)methyl]-5-[2-(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): 0.6074937
• LogD (pH = 7.4): 2.3353364
• Log P: 3.5720541
• 摩尔折射率: 119.6333 cm^3
• 极化性: 47.09527 Å^3
• 极化表面积: 49.83 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: 4
• 质子供体: 0
• Log P: 4.81
• LOG S: -4.43
• 极化表面积: 49.83 Å^2
• 可自由旋转的化学键: 4