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

• ChemBase编号: 849569
• 分子式: C16H25N5O2
• 平均质量: 319.402
• 单一同位素质量: 319.20082507
• SMILES: [C@H]1([C@@H](c2c(nc([nH]2)CC)C)CN(C1)C)C(=O)N1CC(=O)NCC1
• Canonical SMILES: CCc1[nH]c(c(n1)C)[C@H]1CN(C[C@@H]1C(=O)N1CCNC(=O)C1)C
• InChI: InChI=1S/C16H25N5O2/c1-4-13-18-10(2)15(19-13)11-7-20(3)8-12(11)16(23)21-6-5-17-14(22)9-21/h11-12H,4-9H2,1-3H3,(H,17,22)(H,18,19)/t11-,12-/m0/s1
• InChIKey: VGIZCDBRHPKYQV-RYUDHWBXSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.941229
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -5.565366
• LogD (pH = 7.4): -3.1807156
• Log P: -1.5208519
• 摩尔折射率: 87.1783 cm^3
• 极化性: 33.44429 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: -2.29
• LOG S: -0.88
• 极化表面积: 81.33 Å^2
• 可自由旋转的化学键: 3