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

• ChemBase编号: 474390
• 分子式: C25H26N4O3
• 平均质量: 430.49894
• 单一同位素质量: 430.20049071
• SMILES: N12[C@@]3(C(=O)N(C[C@@H]3C[C@H]1c1ccc(Oc3ncccn3)cc1)Cc1oc(cc1)C)CCC2
• Canonical SMILES: Cc1ccc(o1)CN1C[C@H]2[C@]3(C1=O)CCCN3[C@@H](C2)c1ccc(cc1)Oc1ncccn1
• InChI: InChI=1S/C25H26N4O3/c1-17-4-7-21(31-17)16-28-15-19-14-22(29-13-2-10-25(19,29)23(28)30)18-5-8-20(9-6-18)32-24-26-11-3-12-27-24/h3-9,11-12,19,22H,2,10,13-16H2,1H3/t19-,22-,25-/m0/s1
• InChIKey: CIAQORYXKHBXFF-JTJYXVOQSA-N

名称和登记号

名称

• IUPAC标准名: (5S,9aS,9bS)-2-[(5-methylfuran-2-yl)methyl]-5-[4-(pyrimidin-2-yloxy)phenyl]-octahydro-1H-pyrrolo[3,4-h]pyrrolizin-1-one
• IUPAC传统名: (5S,9aS,9bS)-2-[(5-methylfuran-2-yl)methyl]-5-[4-(pyrimidin-2-yloxy)phenyl]-hexahydro-3H-pyrrolo[3,4-h]pyrrolizin-1-one
• 别名: (3aS*,5S*,9aS*)-2-[(5-methyl-2-furyl)methyl]-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): 0.3283663
• LogD (pH = 7.4): 2.1017673
• Log P: 2.9205835
• 摩尔折射率: 119.8076 cm^3
• 极化性: 46.060513 Å^3
• 极化表面积: 71.7 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: 2.98
• LOG S: -3.18
• 极化表面积: 71.7 Å^2
• 可自由旋转的化学键: 5