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

• ChemBase编号: 656797
• 分子式: C23H28N4O
• 平均质量: 376.49462
• 单一同位素质量: 376.22631154
• SMILES: C1(=O)[C@@]23N([C@H](c4n(ccn4)CC)C[C@H]2CN1C1Cc2c(C1)cccc2)CCC3
• Canonical SMILES: CCn1ccnc1[C@@H]1C[C@@H]2[C@]3(N1CCC3)C(=O)N(C2)C1Cc2c(C1)cccc2
• InChI: InChI=1S/C23H28N4O/c1-2-25-11-9-24-21(25)20-14-18-15-26(22(28)23(18)8-5-10-27(20)23)19-12-16-6-3-4-7-17(16)13-19/h3-4,6-7,9,11,18-20H,2,5,8,10,12-15H2,1H3/t18-,20-,23-/m0/s1
• InChIKey: POXXIBPUDKNYMS-LEDOBFOHSA-N

名称和登记号

名称

• IUPAC标准名: (5S,9aS,9bS)-2-(2,3-dihydro-1H-inden-2-yl)-5-(1-ethyl-1H-imidazol-2-yl)-octahydro-1H-pyrrolo[3,4-h]pyrrolizin-1-one
• IUPAC传统名: (5S,9aS,9bS)-2-(2,3-dihydro-1H-inden-2-yl)-5-(1-ethylimidazol-2-yl)-hexahydro-3H-pyrrolo[3,4-h]pyrrolizin-1-one
• 别名: (3aS*,5S*,9aS*)-2-(2,3-dihydro-1H-inden-2-yl)-5-(1-ethyl-1H-imidazol-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): 0.6891689
• LogD (pH = 7.4): 2.2335203
• Log P: 2.480899
• 摩尔折射率: 109.1529 cm^3
• 极化性: 42.253136 Å^3
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.23
• LOG S: -3.87
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 2