2-ethoxy-N-[(3R,4S)-4-(propan-2-yl)-1-[(trimethyl-1H-imidazol-2-yl)methyl]pyrrolidin-3-yl]acetamide

• ChemBase编号: 316744
• 分子式: C18H32N4O2
• 平均质量: 336.47228
• 单一同位素质量: 336.25252628
• SMILES: c1(nc(c(n1C)C)C)CN1C[C@@H]([C@@H](NC(=O)COCC)C1)C(C)C
• Canonical SMILES: CCOCC(=O)N[C@H]1CN(C[C@@H]1C(C)C)Cc1nc(c(n1C)C)C
• InChI: InChI=1S/C18H32N4O2/c1-7-24-11-18(23)20-16-9-22(8-15(16)12(2)3)10-17-19-13(4)14(5)21(17)6/h12,15-16H,7-11H2,1-6H3,(H,20,23)/t15-,16+/m1/s1
• InChIKey: JIJUQDHGOXVFPA-CVEARBPZSA-N

名称和登记号

名称

• IUPAC标准名: 2-ethoxy-N-[(3R,4S)-4-(propan-2-yl)-1-[(trimethyl-1H-imidazol-2-yl)methyl]pyrrolidin-3-yl]acetamide
• IUPAC传统名: 2-ethoxy-N-[(3R,4S)-4-isopropyl-1-[(trimethylimidazol-2-yl)methyl]pyrrolidin-3-yl]acetamide
• 别名: 2-ethoxy-N-{(3R*,4S*)-4-isopropyl-1-[(1,4,5-trimethyl-1H-imidazol-2-yl)methyl]-3-pyrrolidinyl}acetamide

理论计算性质

JChem

• Acid pKa: 14.459835
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.9495131
• LogD (pH = 7.4): 0.5312557
• Log P: 0.787609
• 摩尔折射率: 96.2486 cm^3
• 极化性: 37.2303 Å^3
• 极化表面积: 59.39 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: 4
• 质子供体: 1
• Log P: 1.78
• LOG S: -3.17
• 极化表面积: 59.39 Å^2
• 可自由旋转的化学键: 7