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

• ChemBase编号: 401638
• 分子式: C24H27N3O2
• 平均质量: 389.49008
• 单一同位素质量: 389.21032712
• SMILES: N12[C@@]3(C(=O)N(C[C@@H]3C[C@H]1c1c(OCC=C)cccc1)Cc1cnccc1)CCC2
• Canonical SMILES: C=CCOc1ccccc1[C@@H]1C[C@@H]2[C@]3(N1CCC3)C(=O)N(C2)Cc1cccnc1
• InChI: InChI=1S/C24H27N3O2/c1-2-13-29-22-9-4-3-8-20(22)21-14-19-17-26(16-18-7-5-11-25-15-18)23(28)24(19)10-6-12-27(21)24/h2-5,7-9,11,15,19,21H,1,6,10,12-14,16-17H2/t19-,21-,24-/m0/s1
• InChIKey: KJAXNWHOMBCLLB-PTLVVNQVSA-N

名称和登记号

名称

• IUPAC标准名: (5S,9aS,9bS)-5-[2-(prop-2-en-1-yloxy)phenyl]-2-(pyridin-3-ylmethyl)-octahydro-1H-pyrrolo[3,4-h]pyrrolizin-1-one
• IUPAC传统名: (5S,9aS,9bS)-5-[2-(prop-2-en-1-yloxy)phenyl]-2-(pyridin-3-ylmethyl)-hexahydro-3H-pyrrolo[3,4-h]pyrrolizin-1-one
• 别名: (3aS*,5S*,9aS*)-5-[2-(allyloxy)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): 0.04253579
• LogD (pH = 7.4): 1.8573811
• Log P: 2.761119
• 摩尔折射率: 112.8849 cm^3
• 极化性: 43.945095 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

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.86
• LOG S: -2.74
• 极化表面积: 45.67 Å^2
• 可自由旋转的化学键: 6