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

• ChemBase编号: 605055
• 分子式: C24H32N4O2
• 平均质量: 408.53648
• 单一同位素质量: 408.25252628
• SMILES: N12[C@@]3(C(=O)N(C[C@@H]3C[C@H]1c1nc([nH]c1)CCCC)Cc1c(OC)cccc1)CCC2
• Canonical SMILES: CCCCc1[nH]cc(n1)[C@@H]1C[C@@H]2[C@]3(N1CCC3)C(=O)N(C2)Cc1ccccc1OC
• InChI: InChI=1S/C24H32N4O2/c1-3-4-10-22-25-14-19(26-22)20-13-18-16-27(15-17-8-5-6-9-21(17)30-2)23(29)24(18)11-7-12-28(20)24/h5-6,8-9,14,18,20H,3-4,7,10-13,15-16H2,1-2H3,(H,25,26)/t18-,20-,24-/m0/s1
• InChIKey: FENRLBSYJDQSGI-WXVUKLJWSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.239413
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.87202394
• LogD (pH = 7.4): 2.7243698
• Log P: 3.0754704
• 摩尔折射率: 116.6564 cm^3
• 极化性: 45.500843 Å^3
• 极化表面积: 61.46 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.27
• LOG S: -4.55
• 极化表面积: 61.46 Å^2
• 可自由旋转的化学键: 4