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

• ChemBase编号: 347700
• 分子式: C15H22N4O
• 平均质量: 274.36138
• 单一同位素质量: 274.17936134
• SMILES: N12[C@@]3(C(=O)N(C[C@@H]3C[C@H]1c1n(ccn1)CC)C)CCC2
• Canonical SMILES: CCn1ccnc1[C@@H]1C[C@@H]2[C@]3(N1CCC3)C(=O)N(C2)C
• InChI: InChI=1S/C15H22N4O/c1-3-18-8-6-16-13(18)12-9-11-10-17(2)14(20)15(11)5-4-7-19(12)15/h6,8,11-12H,3-5,7,9-10H2,1-2H3/t11-,12-,15-/m0/s1
• InChIKey: PZPIHDZDAVVFAJ-HUBLWGQQSA-N

名称和登记号

名称

• IUPAC标准名: (5S,9aS,9bS)-5-(1-ethyl-1H-imidazol-2-yl)-2-methyl-octahydro-1H-pyrrolo[3,4-h]pyrrolizin-1-one
• IUPAC传统名: (5S,9aS,9bS)-5-(1-ethylimidazol-2-yl)-2-methyl-hexahydro-3H-pyrrolo[3,4-h]pyrrolizin-1-one
• 别名: (3aS*,5S*,9aS*)-5-(1-ethyl-1H-imidazol-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): -1.5332088
• LogD (pH = 7.4): 0.06841481
• Log P: 0.36810932
• 摩尔折射率: 76.8055 cm^3
• 极化性: 29.711657 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: 0.33
• LOG S: -0.78
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 1