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

• ChemBase编号: 838742
• 分子式: C28H29N3O2
• 平均质量: 439.54876
• 单一同位素质量: 439.22597718
• SMILES: N12[C@@]3(C(=O)N(C[C@@H]3C[C@H]1c1cc(OCc3ccccc3)ccc1)Cc1cnccc1)CCC2
• Canonical SMILES: O=C1N(Cc2cccnc2)C[C@H]2[C@]31CCCN3[C@@H](C2)c1cccc(c1)OCc1ccccc1
• InChI: InChI=1S/C28H29N3O2/c32-27-28-12-6-14-31(28)26(16-24(28)19-30(27)18-22-9-5-13-29-17-22)23-10-4-11-25(15-23)33-20-21-7-2-1-3-8-21/h1-5,7-11,13,15,17,24,26H,6,12,14,16,18-20H2/t24-,26-,28-/m0/s1
• InChIKey: VQMCTPUGQCZLDN-MPYJOUPCSA-N

名称和登记号

名称

• IUPAC标准名: (5S,9aS,9bS)-5-[3-(benzyloxy)phenyl]-2-(pyridin-3-ylmethyl)-octahydro-1H-pyrrolo[3,4-h]pyrrolizin-1-one
• IUPAC传统名: (5S,9aS,9bS)-5-[3-(benzyloxy)phenyl]-2-(pyridin-3-ylmethyl)-hexahydro-3H-pyrrolo[3,4-h]pyrrolizin-1-one
• 别名: (3aS*,5S*,9aS*)-5-[3-(benzyloxy)phenyl]-2-(3-pyridinylmethyl)hexahydro-7H-pyrrolo[3,4-g]pyrrolizin-1(2H)-one

理论计算性质

JChem

• 摩尔折射率: 128.3348 cm^3
• 极化性: 50.1037 Å^3
• 极化表面积: 45.67 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.8895342
• LogD (pH = 7.4): 2.6912491
• Log P: 3.754342

Provided by Chembridge

• 极化表面积: 45.67 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 4
• 质子供体: 0
• Log P: 3.85
• LOG S: -4.23