(5S,9aS,9bS)-2-(2-phenylethyl)-5-[4-(pyrimidin-2-yloxy)phenyl]-octahydro-1H-pyrrolo[3,4-h]pyrrolizin-1-one

• ChemBase编号: 837118
• 分子式: C27H28N4O2
• 平均质量: 440.53682
• 单一同位素质量: 440.22122616
• SMILES: N12[C@@]3(C(=O)N(C[C@@H]3C[C@H]1c1ccc(Oc3ncccn3)cc1)CCc1ccccc1)CCC2
• Canonical SMILES: O=C1N(CCc2ccccc2)C[C@H]2[C@]31CCCN3[C@@H](C2)c1ccc(cc1)Oc1ncccn1
• InChI: InChI=1S/C27H28N4O2/c32-25-27-13-4-16-31(27)24(18-22(27)19-30(25)17-12-20-6-2-1-3-7-20)21-8-10-23(11-9-21)33-26-28-14-5-15-29-26/h1-3,5-11,14-15,22,24H,4,12-13,16-19H2/t22-,24-,27-/m0/s1
• InChIKey: QAUJFGLWZANEKF-DPPGTGKWSA-N

名称和登记号

名称

• IUPAC标准名: (5S,9aS,9bS)-2-(2-phenylethyl)-5-[4-(pyrimidin-2-yloxy)phenyl]-octahydro-1H-pyrrolo[3,4-h]pyrrolizin-1-one
• IUPAC传统名: (5S,9aS,9bS)-2-(2-phenylethyl)-5-[4-(pyrimidin-2-yloxy)phenyl]-hexahydro-3H-pyrrolo[3,4-h]pyrrolizin-1-one
• 别名: (3aS*,5S*,9aS*)-2-(2-phenylethyl)-5-[4-(2-pyrimidinyloxy)phenyl]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): 1.0296268
• LogD (pH = 7.4): 2.7704792
• Log P: 3.949437
• 摩尔折射率: 127.022 cm^3
• 极化性: 49.273308 Å^3
• 极化表面积: 58.56 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: 5
• 质子供体: 0
• Log P: 3.7
• LOG S: -3.78
• 极化表面积: 58.56 Å^2
• 可自由旋转的化学键: 6