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

• ChemBase编号: 506331
• 分子式: C25H25ClN4O2
• 平均质量: 448.9446
• 单一同位素质量: 448.16660374
• SMILES: N12[C@@]3(C(=O)N(C[C@@H]3C[C@H]1c1cnc(nc1)c1ccc(cc1)Cl)Cc1oc(cc1)C)CCC2
• Canonical SMILES: Clc1ccc(cc1)c1ncc(cn1)[C@@H]1C[C@@H]2[C@]3(N1CCC3)C(=O)N(C2)Cc1ccc(o1)C
• InChI: InChI=1S/C25H25ClN4O2/c1-16-3-8-21(32-16)15-29-14-19-11-22(30-10-2-9-25(19,30)24(29)31)18-12-27-23(28-13-18)17-4-6-20(26)7-5-17/h3-8,12-13,19,22H,2,9-11,14-15H2,1H3/t19-,22-,25-/m0/s1
• InChIKey: MCPSJRURYKSKNG-JTJYXVOQSA-N

名称和登记号

名称

• IUPAC标准名: (5S,9aS,9bS)-5-[2-(4-chlorophenyl)pyrimidin-5-yl]-2-[(5-methylfuran-2-yl)methyl]-octahydro-1H-pyrrolo[3,4-h]pyrrolizin-1-one
• IUPAC传统名: (5S,9aS,9bS)-5-[2-(4-chlorophenyl)pyrimidin-5-yl]-2-[(5-methylfuran-2-yl)methyl]-hexahydro-3H-pyrrolo[3,4-h]pyrrolizin-1-one
• 别名: (3aS*,5S*,9aS*)-5-[2-(4-chlorophenyl)-5-pyrimidinyl]-2-[(5-methyl-2-furyl)methyl]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): 1.1775149
• LogD (pH = 7.4): 2.919452
• Log P: 3.47842
• 摩尔折射率: 133.8367 cm^3
• 极化性: 47.864834 Å^3
• 极化表面积: 62.47 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: 3.7
• LOG S: -4.67
• 极化表面积: 62.47 Å^2
• 可自由旋转的化学键: 4