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

• ChemBase编号: 413017
• 分子式: C17H26N4O
• 平均质量: 302.41454
• 单一同位素质量: 302.21066147
• SMILES: N12[C@@]3(C(=O)N(C[C@@H]3C[C@H]1c1nc([nH]c1)CCCC)C)CCC2
• Canonical SMILES: CCCCc1[nH]cc(n1)[C@@H]1C[C@@H]2[C@]3(N1CCC3)C(=O)N(C2)C
• InChI: InChI=1S/C17H26N4O/c1-3-4-6-15-18-10-13(19-15)14-9-12-11-20(2)16(22)17(12)7-5-8-21(14)17/h10,12,14H,3-9,11H2,1-2H3,(H,18,19)/t12-,14-,17-/m0/s1
• InChIKey: INDSBXAWOODIMY-JDFRZJQESA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.239414
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.90764666
• LogD (pH = 7.4): 1.0305375
• Log P: 1.5086687
• 摩尔折射率: 85.5806 cm^3
• 极化性: 33.39284 Å^3
• 极化表面积: 52.23 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: 3
• 质子供体: 1
• Log P: 1.64
• LOG S: -2.56
• 极化表面积: 52.23 Å^2
• 可自由旋转的化学键: 2