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

• ChemBase编号: 673539
• 分子式: C24H25N3O2S
• 平均质量: 419.5392
• 单一同位素质量: 419.16674806
• SMILES: N12[C@@]3(C(=O)N(C[C@@H]3C[C@H]1c1nc(cs1)c1ccccc1)Cc1oc(cc1)C)CCC2
• Canonical SMILES: Cc1ccc(o1)CN1C[C@H]2[C@]3(C1=O)CCCN3[C@@H](C2)c1scc(n1)c1ccccc1
• InChI: InChI=1S/C24H25N3O2S/c1-16-8-9-19(29-16)14-26-13-18-12-21(27-11-5-10-24(18,27)23(26)28)22-25-20(15-30-22)17-6-3-2-4-7-17/h2-4,6-9,15,18,21H,5,10-14H2,1H3/t18-,21-,24-/m0/s1
• InChIKey: SMPUGVFJHISSSI-XZOYJPPVSA-N

名称和登记号

名称

• IUPAC标准名: (5S,9aS,9bS)-2-[(5-methylfuran-2-yl)methyl]-5-(4-phenyl-1,3-thiazol-2-yl)-octahydro-1H-pyrrolo[3,4-h]pyrrolizin-1-one
• IUPAC传统名: (5S,9aS,9bS)-2-[(5-methylfuran-2-yl)methyl]-5-(4-phenyl-1,3-thiazol-2-yl)-hexahydro-3H-pyrrolo[3,4-h]pyrrolizin-1-one
• 别名: (3aS*,5S*,9aS*)-2-[(5-methyl-2-furyl)methyl]-5-(4-phenyl-1,3-thiazol-2-yl)hexahydro-7H-pyrrolo[3,4-g]pyrrolizin-1(2H)-one

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.7342807
• LogD (pH = 7.4): 3.304905
• Log P: 3.5822449
• 摩尔折射率: 116.3312 cm^3
• 极化性: 46.234024 Å^3
• 极化表面积: 49.58 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: 4
• 质子供体: 0
• Log P: 3.78
• LOG S: -4.46
• 极化表面积: 49.58 Å^2
• 可自由旋转的化学键: 4