(7S,8aS)-7-[2-(6-methoxy-2,3-dihydro-1H-inden-5-yl)-1H-imidazol-1-yl]-2-methyl-octahydropyrrolo[1,2-a]piperazine-1,4-dione

• ChemBase编号: 825653
• 分子式: C21H24N4O3
• 平均质量: 380.44026
• 单一同位素质量: 380.18484065
• SMILES: N12[C@H](C(=O)N(CC1=O)C)C[C@H](n1c(c3cc4c(cc3OC)CCC4)ncc1)C2
• Canonical SMILES: COc1cc2CCCc2cc1c1nccn1[C@H]1C[C@@H]2N(C1)C(=O)CN(C2=O)C
• InChI: InChI=1S/C21H24N4O3/c1-23-12-19(26)25-11-15(10-17(25)21(23)27)24-7-6-22-20(24)16-8-13-4-3-5-14(13)9-18(16)28-2/h6-9,15,17H,3-5,10-12H2,1-2H3/t15-,17-/m0/s1
• InChIKey: GEXOFFLUIDYPFL-RDJZCZTQSA-N

名称和登记号

名称

• IUPAC标准名: (7S,8aS)-7-[2-(6-methoxy-2,3-dihydro-1H-inden-5-yl)-1H-imidazol-1-yl]-2-methyl-octahydropyrrolo[1,2-a]piperazine-1,4-dione
• IUPAC传统名: (7S,8aS)-7-[2-(6-methoxy-2,3-dihydro-1H-inden-5-yl)imidazol-1-yl]-2-methyl-tetrahydro-3H-pyrrolo[1,2-a]piperazine-1,4-dione
• 别名: (7S,8aS)-7-[2-(6-methoxy-2,3-dihydro-1H-inden-5-yl)-1H-imidazol-1-yl]-2-methylhexahydropyrrolo[1,2-a]pyrazine-1,4-dione

理论计算性质

JChem

• Acid pKa: 18.957624
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.7454567
• LogD (pH = 7.4): 1.1677132
• Log P: 1.1786553
• 摩尔折射率: 114.0988 cm^3
• 极化性: 40.269882 Å^3
• 极化表面积: 67.67 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: 0.41
• LOG S: -2.32
• 极化表面积: 67.67 Å^2
• 可自由旋转的化学键: 3