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

• ChemBase编号: 411074
• 分子式: C20H26N4O2
• 平均质量: 354.44604
• 单一同位素质量: 354.20557609
• SMILES: N12[C@@]3(C(=O)N(C[C@@H]3C[C@H]1c1n(ccn1)CC)Cc1oc(cc1)C)CCC2
• Canonical SMILES: CCn1ccnc1[C@@H]1C[C@@H]2[C@]3(N1CCC3)C(=O)N(C2)Cc1ccc(o1)C
• InChI: InChI=1S/C20H26N4O2/c1-3-22-10-8-21-18(22)17-11-15-12-23(13-16-6-5-14(2)26-16)19(25)20(15)7-4-9-24(17)20/h5-6,8,10,15,17H,3-4,7,9,11-13H2,1-2H3/t15-,17-,20-/m0/s1
• InChIKey: LGXVBQXFYPAKHL-KNBMTAEXSA-N

名称和登记号

名称

• IUPAC标准名: (5S,9aS,9bS)-5-(1-ethyl-1H-imidazol-2-yl)-2-[(5-methylfuran-2-yl)methyl]-octahydro-1H-pyrrolo[3,4-h]pyrrolizin-1-one
• IUPAC传统名: (5S,9aS,9bS)-5-(1-ethylimidazol-2-yl)-2-[(5-methylfuran-2-yl)methyl]-hexahydro-3H-pyrrolo[3,4-h]pyrrolizin-1-one
• 别名: (3aS*,5S*,9aS*)-5-(1-ethyl-1H-imidazol-2-yl)-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: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.11205396
• LogD (pH = 7.4): 1.2202696
• Log P: 1.3523904
• 摩尔折射率: 98.9587 cm^3
• 极化性: 37.938465 Å^3
• 极化表面积: 54.51 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: 1.71
• LOG S: -2.61
• 极化表面积: 54.51 Å^2
• 可自由旋转的化学键: 3