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

• ChemBase编号: 504251
• 分子式: C26H31N3O2
• 平均质量: 417.54324
• 单一同位素质量: 417.24162725
• SMILES: N12[C@@]3(C(=O)N(C[C@@H]3C[C@H]1c1cc(OC3CCCC3)ccc1)Cc1cnccc1)CCC2
• Canonical SMILES: O=C1N(Cc2cccnc2)C[C@H]2[C@]31CCCN3[C@@H](C2)c1cccc(c1)OC1CCCC1
• InChI: InChI=1S/C26H31N3O2/c30-25-26-11-5-13-29(26)24(15-21(26)18-28(25)17-19-6-4-12-27-16-19)20-7-3-10-23(14-20)31-22-8-1-2-9-22/h3-4,6-7,10,12,14,16,21-22,24H,1-2,5,8-9,11,13,15,17-18H2/t21-,24-,26-/m0/s1
• InChIKey: LYHXVMHREVSOLG-CVJWPJSTSA-N

名称和登记号

名称

• IUPAC标准名: (5S,9aS,9bS)-5-[3-(cyclopentyloxy)phenyl]-2-(pyridin-3-ylmethyl)-octahydro-1H-pyrrolo[3,4-h]pyrrolizin-1-one
• IUPAC传统名: (5S,9aS,9bS)-5-[3-(cyclopentyloxy)phenyl]-2-(pyridin-3-ylmethyl)-hexahydro-3H-pyrrolo[3,4-h]pyrrolizin-1-one
• 别名: (3aS*,5S*,9aS*)-5-[3-(cyclopentyloxy)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: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.51894605
• LogD (pH = 7.4): 2.3205354
• Log P: 3.3845708
• 摩尔折射率: 120.1354 cm^3
• 极化性: 47.139473 Å^3
• 极化表面积: 45.67 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: 3.56
• LOG S: -3.88
• 极化表面积: 45.67 Å^2
• 可自由旋转的化学键: 5