N-[(3S,4R)-1-[2-(2-ethyl-1H-imidazol-1-yl)acetyl]-4-(4-methoxyphenyl)pyrrolidin-3-yl]acetamide

• ChemBase编号: 770509
• 分子式: C20H26N4O3
• 平均质量: 370.44544
• 单一同位素质量: 370.20049071
• SMILES: N1(C(=O)Cn2c(ncc2)CC)C[C@H]([C@@H](C1)NC(=O)C)c1ccc(cc1)OC
• Canonical SMILES: CCc1nccn1CC(=O)N1C[C@H]([C@@H](C1)c1ccc(cc1)OC)NC(=O)C
• InChI: InChI=1S/C20H26N4O3/c1-4-19-21-9-10-23(19)13-20(26)24-11-17(18(12-24)22-14(2)25)15-5-7-16(27-3)8-6-15/h5-10,17-18H,4,11-13H2,1-3H3,(H,22,25)/t17-,18+/m0/s1
• InChIKey: DRZPNACRTIUHOY-ZWKOTPCHSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3S,4R)-1-[2-(2-ethyl-1H-imidazol-1-yl)acetyl]-4-(4-methoxyphenyl)pyrrolidin-3-yl]acetamide
• IUPAC传统名: N-[(3S,4R)-1-[2-(2-ethylimidazol-1-yl)acetyl]-4-(4-methoxyphenyl)pyrrolidin-3-yl]acetamide
• 别名: N-[(3S*,4R*)-1-[(2-ethyl-1H-imidazol-1-yl)acetyl]-4-(4-methoxyphenyl)pyrrolidin-3-yl]acetamide

理论计算性质

JChem

• Acid pKa: 15.418539
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.5364801
• LogD (pH = 7.4): 0.27070728
• Log P: 0.44596618
• 摩尔折射率: 101.6121 cm^3
• 极化性: 39.292835 Å^3
• 极化表面积: 76.46 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: 1
• Log P: 1.05
• LOG S: -2.8
• 极化表面积: 76.46 Å^2
• 可自由旋转的化学键: 6