1-[(3aS,6aS)-1-[(2-butyl-1H-imidazol-4-yl)methyl]-octahydropyrrolo[2,3-c]pyrrol-5-yl]-2-(furan-2-yl)ethane-1,2-dione

• ChemBase编号: 315359
• 分子式: C20H26N4O3
• 平均质量: 370.44544
• 单一同位素质量: 370.20049071
• SMILES: N1(C(=O)C(=O)c2occc2)C[C@H]2N(Cc3nc([nH]c3)CCCC)CC[C@H]2C1
• Canonical SMILES: CCCCc1[nH]cc(n1)CN1CC[C@@H]2[C@H]1CN(C2)C(=O)C(=O)c1ccco1
• InChI: InChI=1S/C20H26N4O3/c1-2-3-6-18-21-10-15(22-18)12-23-8-7-14-11-24(13-16(14)23)20(26)19(25)17-5-4-9-27-17/h4-5,9-10,14,16H,2-3,6-8,11-13H2,1H3,(H,21,22)/t14-,16+/m0/s1
• InChIKey: NMFGDUBCZLZVIJ-GOEBONIOSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(3aS,6aS)-1-[(2-butyl-1H-imidazol-4-yl)methyl]-octahydropyrrolo[2,3-c]pyrrol-5-yl]-2-(furan-2-yl)ethane-1,2-dione
• IUPAC传统名: 1-[(3aS,6aS)-1-[(2-butyl-1H-imidazol-4-yl)methyl]-hexahydropyrrolo[2,3-c]pyrrol-5-yl]-2-(furan-2-yl)ethane-1,2-dione
• 别名: 2-[(3aS,6aS)-1-[(2-butyl-1H-imidazol-4-yl)methyl]hexahydropyrrolo[3,4-b]pyrrol-5(1H)-yl]-1-(2-furyl)-2-oxoethanone

理论计算性质

JChem

• Acid pKa: 13.286492
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.3826916
• LogD (pH = 7.4): 1.468558
• Log P: 1.5639936
• 摩尔折射率: 100.8475 cm^3
• 极化性: 38.820946 Å^3
• 极化表面积: 82.44 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: 5
• 质子供体: 1
• Log P: -0.35
• LOG S: -2.91
• 极化表面积: 82.44 Å^2
• 可自由旋转的化学键: 7