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

• ChemBase编号: 343588
• 分子式: C26H32N2O3
• 平均质量: 420.54388
• 单一同位素质量: 420.24129289
• SMILES: N12[C@@]3(C(=O)N(C[C@@H]3C[C@H]1c1c(OC3CCCC3)cccc1)Cc1oc(cc1)C)CCC2
• Canonical SMILES: Cc1ccc(o1)CN1C[C@H]2[C@]3(C1=O)CCCN3[C@@H](C2)c1ccccc1OC1CCCC1
• InChI: InChI=1S/C26H32N2O3/c1-18-11-12-21(30-18)17-27-16-19-15-23(28-14-6-13-26(19,28)25(27)29)22-9-4-5-10-24(22)31-20-7-2-3-8-20/h4-5,9-12,19-20,23H,2-3,6-8,13-17H2,1H3/t19-,23-,26-/m0/s1
• InChIKey: AIKJMHJFYSQVDY-CZZAQMAHSA-N

名称和登记号

名称

• IUPAC标准名: (5S,9aS,9bS)-5-[2-(cyclopentyloxy)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-(cyclopentyloxy)phenyl]-2-[(5-methylfuran-2-yl)methyl]-hexahydro-3H-pyrrolo[3,4-h]pyrrolizin-1-one
• 别名: (3aS*,5S*,9aS*)-5-[2-(cyclopentyloxy)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): 1.4526633
• LogD (pH = 7.4): 3.209111
• Log P: 3.8620512
• 摩尔折射率: 119.8329 cm^3
• 极化性: 46.664555 Å^3
• 极化表面积: 45.92 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 4.73
• LOG S: -4.47
• 极化表面积: 45.92 Å^2
• 可自由旋转的化学键: 5