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

• ChemBase编号: 837970
• 分子式: C25H25N5O2
• 平均质量: 427.4983
• 单一同位素质量: 427.20082507
• SMILES: N12[C@@]3(C(=O)N(C[C@@H]3C[C@H]1c1ccc(Oc3ncccn3)cc1)Cc1cnccc1)CCC2
• Canonical SMILES: O=C1N(Cc2cccnc2)C[C@H]2[C@]31CCCN3[C@@H](C2)c1ccc(cc1)Oc1ncccn1
• InChI: InChI=1S/C25H25N5O2/c31-23-25-9-2-13-30(25)22(14-20(25)17-29(23)16-18-4-1-10-26-15-18)19-5-7-21(8-6-19)32-24-27-11-3-12-28-24/h1,3-8,10-12,15,20,22H,2,9,13-14,16-17H2/t20-,22-,25-/m0/s1
• InChIKey: CEVIBGXJDTYIRV-XTJBDQBJSA-N

名称和登记号

名称

• IUPAC标准名: (5S,9aS,9bS)-2-(pyridin-3-ylmethyl)-5-[4-(pyrimidin-2-yloxy)phenyl]-octahydro-1H-pyrrolo[3,4-h]pyrrolizin-1-one
• IUPAC传统名: (5S,9aS,9bS)-2-(pyridin-3-ylmethyl)-5-[4-(pyrimidin-2-yloxy)phenyl]-hexahydro-3H-pyrrolo[3,4-h]pyrrolizin-1-one
• 别名: (3aS*,5S*,9aS*)-2-(3-pyridinylmethyl)-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: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.3792308
• LogD (pH = 7.4): 1.4276389
• Log P: 2.443103
• 摩尔折射率: 120.1101 cm^3
• 极化性: 46.52599 Å^3
• 极化表面积: 71.45 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: 6
• 质子供体: 0
• Log P: 1.81
• LOG S: -2.41
• 极化表面积: 71.45 Å^2
• 可自由旋转的化学键: 5