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

• ChemBase编号: 316200
• 分子式: C19H24N4O
• 平均质量: 324.42006
• 单一同位素质量: 324.19501141
• SMILES: c1(nc2c(n1CC)cccc2)[C@H]1N2[C@@]3(C(=O)N(C[C@@H]3C1)C)CCC2
• Canonical SMILES: CCn1c2ccccc2nc1[C@@H]1C[C@@H]2[C@]3(N1CCC3)C(=O)N(C2)C
• InChI: InChI=1S/C19H24N4O/c1-3-22-15-8-5-4-7-14(15)20-17(22)16-11-13-12-21(2)18(24)19(13)9-6-10-23(16)19/h4-5,7-8,13,16H,3,6,9-12H2,1-2H3/t13-,16-,19-/m0/s1
• InChIKey: UGTJMWNLJYRWJG-AXHNFQJDSA-N

名称和登记号

名称

• IUPAC标准名: (5S,9aS,9bS)-5-(1-ethyl-1H-1,3-benzodiazol-2-yl)-2-methyl-octahydro-1H-pyrrolo[3,4-h]pyrrolizin-1-one
• IUPAC传统名: (5S,9aS,9bS)-5-(1-ethyl-1,3-benzodiazol-2-yl)-2-methyl-hexahydro-3H-pyrrolo[3,4-h]pyrrolizin-1-one
• 别名: (3aS*,5S*,9aS*)-5-(1-ethyl-1H-benzimidazol-2-yl)-2-methylhexahydro-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): -0.32557738
• LogD (pH = 7.4): 1.3563013
• Log P: 1.7728375
• 摩尔折射率: 92.7612 cm^3
• 极化性: 37.217285 Å^3
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.93
• LOG S: -2.14
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 1