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

• ChemBase编号: 339818
• 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]1c1ccc(OC3CCCC3)cc1)Cc1cnccc1)CCC2
• Canonical SMILES: O=C1N(Cc2cccnc2)C[C@H]2[C@]31CCCN3[C@@H](C2)c1ccc(cc1)OC1CCCC1
• InChI: InChI=1S/C26H31N3O2/c30-25-26-12-4-14-29(26)24(15-21(26)18-28(25)17-19-5-3-13-27-16-19)20-8-10-23(11-9-20)31-22-6-1-2-7-22/h3,5,8-11,13,16,21-22,24H,1-2,4,6-7,12,14-15,17-18H2/t21-,24-,26-/m0/s1
• InChIKey: FDOSXYNXXBSEMM-CVJWPJSTSA-N

名称和登记号

名称

• IUPAC标准名: (5S,9aS,9bS)-5-[4-(cyclopentyloxy)phenyl]-2-(pyridin-3-ylmethyl)-octahydro-1H-pyrrolo[3,4-h]pyrrolizin-1-one
• IUPAC传统名: (5S,9aS,9bS)-5-[4-(cyclopentyloxy)phenyl]-2-(pyridin-3-ylmethyl)-hexahydro-3H-pyrrolo[3,4-h]pyrrolizin-1-one
• 别名: (3aS*,5S*,9aS*)-5-[4-(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): 0.48841208
• LogD (pH = 7.4): 2.2843015
• Log P: 3.3845708
• 摩尔折射率: 120.1354 cm^3
• 极化性: 47.139435 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: -3.83
• 极化表面积: 45.67 Å^2
• 可自由旋转的化学键: 5