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

• ChemBase编号: 775454
• 分子式: C19H33N5O
• 平均质量: 347.49822
• 单一同位素质量: 347.2685107
• SMILES: [C@H]1([C@@H](c2c(nc([nH]2)CC)C)CN(C1)C)C(=O)N1CCN(CC1)C(C)C
• Canonical SMILES: CCc1nc(c([nH]1)[C@H]1CN(C[C@@H]1C(=O)N1CCN(CC1)C(C)C)C)C
• InChI: InChI=1S/C19H33N5O/c1-6-17-20-14(4)18(21-17)15-11-22(5)12-16(15)19(25)24-9-7-23(8-10-24)13(2)3/h13,15-16H,6-12H2,1-5H3,(H,20,21)/t15-,16-/m0/s1
• InChIKey: MFLFQPKXTZNUIQ-HOTGVXAUSA-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]-4-(propan-2-yl)piperazine
• IUPAC传统名: 1-[(3R,4R)-4-(2-ethyl-5-methyl-3H-imidazol-4-yl)-1-methylpyrrolidine-3-carbonyl]-4-isopropylpiperazine
• 别名: 1-{[(3R*,4R*)-4-(2-ethyl-4-methyl-1H-imidazol-5-yl)-1-methylpyrrolidin-3-yl]carbonyl}-4-isopropylpiperazine

理论计算性质

JChem

• Acid pKa: 14.671793
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -5.6199846
• LogD (pH = 7.4): -1.5976402
• Log P: 0.37645888
• 摩尔折射率: 101.5613 cm^3
• 极化性: 39.255344 Å^3
• 极化表面积: 55.47 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: 1
• Log P: 0.6
• LOG S: -2.25
• 极化表面积: 55.47 Å^2
• 可自由旋转的化学键: 4