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

• ChemBase编号: 392164
• 分子式: C26H27N3O2
• 平均质量: 413.51148
• 单一同位素质量: 413.21032712
• SMILES: N12[C@@]3(C(=O)N(C[C@@H]3C[C@H]1c1ccc(c3oc(cc3)C)cc1)Cc1cnccc1)CCC2
• Canonical SMILES: Cc1ccc(o1)c1ccc(cc1)[C@@H]1C[C@@H]2[C@]3(N1CCC3)C(=O)N(C2)Cc1cccnc1
• InChI: InChI=1S/C26H27N3O2/c1-18-5-10-24(31-18)21-8-6-20(7-9-21)23-14-22-17-28(16-19-4-2-12-27-15-19)25(30)26(22)11-3-13-29(23)26/h2,4-10,12,15,22-23H,3,11,13-14,16-17H2,1H3/t22-,23-,26-/m0/s1
• InChIKey: KMEUJFYYYKDTDX-FXSPECFOSA-N

名称和登记号

名称

• IUPAC标准名: (5S,9aS,9bS)-5-[4-(5-methylfuran-2-yl)phenyl]-2-(pyridin-3-ylmethyl)-octahydro-1H-pyrrolo[3,4-h]pyrrolizin-1-one
• IUPAC传统名: (5S,9aS,9bS)-5-[4-(5-methylfuran-2-yl)phenyl]-2-(pyridin-3-ylmethyl)-hexahydro-3H-pyrrolo[3,4-h]pyrrolizin-1-one
• 别名: (3aS*,5S*,9aS*)-5-[4-(5-methyl-2-furyl)phenyl]-2-(3-pyridinylmethyl)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): -0.061204463
• LogD (pH = 7.4): 1.6388808
• Log P: 3.0945737
• 摩尔折射率: 119.9358 cm^3
• 极化性: 47.581398 Å^3
• 极化表面积: 49.58 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: 3.94
• LOG S: -4.34
• 极化表面积: 49.58 Å^2
• 可自由旋转的化学键: 4