1-[(3R,4R)-4-(2-ethyl-4-methyl-1H-imidazol-5-yl)-1-methylpyrrolidine-3-carbonyl]-1,4-diazepan-5-one

• ChemBase编号: 846028
• 分子式: C17H27N5O2
• 平均质量: 333.42858
• 单一同位素质量: 333.21647513
• SMILES: [C@H]1([C@@H](c2c(nc([nH]2)CC)C)CN(C1)C)C(=O)N1CCC(=O)NCC1
• Canonical SMILES: CCc1[nH]c(c(n1)C)[C@H]1CN(C[C@@H]1C(=O)N1CCNC(=O)CC1)C
• InChI: InChI=1S/C17H27N5O2/c1-4-14-19-11(2)16(20-14)12-9-21(3)10-13(12)17(24)22-7-5-15(23)18-6-8-22/h12-13H,4-10H2,1-3H3,(H,18,23)(H,19,20)/t12-,13-/m0/s1
• InChIKey: NUKZSKQLDKDYKT-STQMWFEESA-N

名称和登记号

名称

• IUPAC标准名: 1-[(3R,4R)-4-(2-ethyl-4-methyl-1H-imidazol-5-yl)-1-methylpyrrolidine-3-carbonyl]-1,4-diazepan-5-one
• IUPAC传统名: 1-[(3R,4R)-4-(2-ethyl-5-methyl-3H-imidazol-4-yl)-1-methylpyrrolidine-3-carbonyl]-1,4-diazepan-5-one
• 别名: 1-{[(3R*,4R*)-4-(2-ethyl-4-methyl-1H-imidazol-5-yl)-1-methylpyrrolidin-3-yl]carbonyl}-1,4-diazepan-5-one

理论计算性质

JChem

• Acid pKa: 14.165259
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -5.3127975
• LogD (pH = 7.4): -2.9175897
• Log P: -1.2838391
• 摩尔折射率: 91.8777 cm^3
• 极化性: 35.27938 Å^3
• 极化表面积: 81.33 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: 2
• Log P: -1.93
• LOG S: -1.29
• 极化表面积: 81.33 Å^2
• 可自由旋转的化学键: 3