(3R,4R)-4-(2-ethyl-4-methyl-1H-imidazol-5-yl)-N-(3-hydroxypropyl)-1-methylpyrrolidine-3-carboxamide

• ChemBase编号: 396023
• 分子式: C15H26N4O2
• 平均质量: 294.39254
• 单一同位素质量: 294.20557609
• SMILES: c1([C@@H]2[C@@H](C(=O)NCCCO)CN(C2)C)c(nc([nH]1)CC)C
• Canonical SMILES: OCCCNC(=O)[C@H]1CN(C[C@@H]1c1[nH]c(nc1C)CC)C
• InChI: InChI=1S/C15H26N4O2/c1-4-13-17-10(2)14(18-13)11-8-19(3)9-12(11)15(21)16-6-5-7-20/h11-12,20H,4-9H2,1-3H3,(H,16,21)(H,17,18)/t11-,12-/m0/s1
• InChIKey: OYAIAMPEFFLBAL-RYUDHWBXSA-N

名称和登记号

名称

• IUPAC标准名: (3R,4R)-4-(2-ethyl-4-methyl-1H-imidazol-5-yl)-N-(3-hydroxypropyl)-1-methylpyrrolidine-3-carboxamide
• IUPAC传统名: (3R,4R)-4-(2-ethyl-5-methyl-3H-imidazol-4-yl)-N-(3-hydroxypropyl)-1-methylpyrrolidine-3-carboxamide
• 别名: (3R*,4R*)-4-(2-ethyl-4-methyl-1H-imidazol-5-yl)-N-(3-hydroxypropyl)-1-methylpyrrolidine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 14.6193905
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -5.0951324
• LogD (pH = 7.4): -2.7128978
• Log P: -1.097862
• 摩尔折射率: 82.6048 cm^3
• 极化性: 31.723793 Å^3
• 极化表面积: 81.25 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: -1.21
• LOG S: -1.62
• 极化表面积: 81.25 Å^2
• 可自由旋转的化学键: 6