2-{2-[1-(1-cyclopropyl-5-oxopyrrolidine-3-carbonyl)piperidin-4-yl]-1H-imidazol-1-yl}acetamide

• ChemBase编号: 684810
• 分子式: C18H25N5O3
• 平均质量: 359.4228
• 单一同位素质量: 359.19573969
• SMILES: N1(C(=O)CC(C(=O)N2CCC(c3n(CC(=O)N)ccn3)CC2)C1)C1CC1
• Canonical SMILES: NC(=O)Cn1ccnc1C1CCN(CC1)C(=O)C1CC(=O)N(C1)C1CC1
• InChI: InChI=1S/C18H25N5O3/c19-15(24)11-22-8-5-20-17(22)12-3-6-21(7-4-12)18(26)13-9-16(25)23(10-13)14-1-2-14/h5,8,12-14H,1-4,6-7,9-11H2,(H2,19,24)
• InChIKey: SCKWTTLXXAHPBI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{2-[1-(1-cyclopropyl-5-oxopyrrolidine-3-carbonyl)piperidin-4-yl]-1H-imidazol-1-yl}acetamide
• IUPAC传统名: 2-{2-[1-(1-cyclopropyl-5-oxopyrrolidine-3-carbonyl)piperidin-4-yl]imidazol-1-yl}acetamide
• 别名: 2-(2-{1-[(1-cyclopropyl-5-oxo-3-pyrrolidinyl)carbonyl]-4-piperidinyl}-1H-imidazol-1-yl)acetamide

理论计算性质

JChem

• Acid pKa: 15.609359
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.3458881
• LogD (pH = 7.4): -1.7284133
• Log P: -1.7022935
• 摩尔折射率: 94.0625 cm^3
• 极化性: 36.278057 Å^3
• 极化表面积: 101.53 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: -1.85
• LOG S: -1.55
• 极化表面积: 101.53 Å^2
• 可自由旋转的化学键: 5