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

• ChemBase编号: 726043
• 分子式: C21H25ClN4O
• 平均质量: 384.9024
• 单一同位素质量: 384.17168912
• SMILES: N12[C@@]3(C(=O)N(C[C@@H]3C[C@H]1c1n(ccn1)CC)Cc1cc(Cl)ccc1)CCC2
• Canonical SMILES: CCn1ccnc1[C@@H]1C[C@@H]2[C@]3(N1CCC3)C(=O)N(C2)Cc1cccc(c1)Cl
• InChI: InChI=1S/C21H25ClN4O/c1-2-24-10-8-23-19(24)18-12-16-14-25(13-15-5-3-6-17(22)11-15)20(27)21(16)7-4-9-26(18)21/h3,5-6,8,10-11,16,18H,2,4,7,9,12-14H2,1H3/t16-,18-,21-/m0/s1
• InChIKey: XNBIFZNJCXJJPI-MDKPJZGXSA-N

名称和登记号

名称

• IUPAC标准名: (5S,9aS,9bS)-2-[(3-chlorophenyl)methyl]-5-(1-ethyl-1H-imidazol-2-yl)-octahydro-1H-pyrrolo[3,4-h]pyrrolizin-1-one
• IUPAC传统名: (5S,9aS,9bS)-2-[(3-chlorophenyl)methyl]-5-(1-ethylimidazol-2-yl)-hexahydro-3H-pyrrolo[3,4-h]pyrrolizin-1-one
• 别名: (3aS*,5S*,9aS*)-2-(3-chlorobenzyl)-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): 0.9628325
• LogD (pH = 7.4): 2.4739738
• Log P: 2.6966271
• 摩尔折射率: 106.2229 cm^3
• 极化性: 41.164867 Å^3
• 极化表面积: 41.37 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: 4
• 质子供体: 0
• Log P: 2.75
• LOG S: -3.52
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 3