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

• ChemBase编号: 820464
• 分子式: C24H28N4O2
• 平均质量: 404.50472
• 单一同位素质量: 404.22122616
• SMILES: C1(=O)[C@@]23N([C@@H](C[C@H]2CN1C1CCCC1)c1ccc(Oc2ncccn2)cc1)CCC3
• Canonical SMILES: O=C1N(C[C@H]2[C@]31CCCN3[C@@H](C2)c1ccc(cc1)Oc1ncccn1)C1CCCC1
• InChI: InChI=1S/C24H28N4O2/c29-22-24-11-3-14-28(24)21(15-18(24)16-27(22)19-5-1-2-6-19)17-7-9-20(10-8-17)30-23-25-12-4-13-26-23/h4,7-10,12-13,18-19,21H,1-3,5-6,11,14-16H2/t18-,21-,24-/m0/s1
• InChIKey: NOVGIWLDHTVHCS-XZOYJPPVSA-N

名称和登记号

名称

• IUPAC标准名: (5S,9aS,9bS)-2-cyclopentyl-5-[4-(pyrimidin-2-yloxy)phenyl]-octahydro-1H-pyrrolo[3,4-h]pyrrolizin-1-one
• IUPAC传统名: (5S,9aS,9bS)-2-cyclopentyl-5-[4-(pyrimidin-2-yloxy)phenyl]-hexahydro-3H-pyrrolo[3,4-h]pyrrolizin-1-one
• 别名: (3aS*,5S*,9aS*)-2-cyclopentyl-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): 0.43152207
• LogD (pH = 7.4): 2.1859334
• Log P: 3.2910044
• 摩尔折射率: 114.0676 cm^3
• 极化性: 44.470993 Å^3
• 极化表面积: 58.56 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 3.21
• LOG S: -3.35
• 极化表面积: 58.56 Å^2
• 可自由旋转的化学键: 4