N-(1H-1,3-benzodiazol-2-yl)-2-{[(1-tert-butyl-5-oxopyrrolidin-3-yl)methyl](methyl)amino}acetamide

• ChemBase编号: 768035
• 分子式: C19H27N5O2
• 平均质量: 357.44998
• 单一同位素质量: 357.21647513
• SMILES: c1(nc2c([nH]1)cccc2)NC(=O)CN(CC1CN(C(=O)C1)C(C)(C)C)C
• Canonical SMILES: CN(CC(=O)Nc1nc2c([nH]1)cccc2)CC1CC(=O)N(C1)C(C)(C)C
• InChI: InChI=1S/C19H27N5O2/c1-19(2,3)24-11-13(9-17(24)26)10-23(4)12-16(25)22-18-20-14-7-5-6-8-15(14)21-18/h5-8,13H,9-12H2,1-4H3,(H2,20,21,22,25)
• InChIKey: UWCKPYFDRWRGBT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1H-1,3-benzodiazol-2-yl)-2-{[(1-tert-butyl-5-oxopyrrolidin-3-yl)methyl](methyl)amino}acetamide
• IUPAC传统名: N-(1H-1,3-benzodiazol-2-yl)-2-{[(1-tert-butyl-5-oxopyrrolidin-3-yl)methyl](methyl)amino}acetamide
• 别名: N-1H-benzimidazol-2-yl-2-[[(1-tert-butyl-5-oxopyrrolidin-3-yl)methyl](methyl)amino]acetamide

理论计算性质

Provided by Chembridge

• 可自由旋转的化学键: 6
• 质子受体: 4
• 质子供体: 2
• Log P: 1.25
• LOG S: -2.88
• 极化表面积: 81.33 Å^2

JChem

• 里宾斯基五规则: true
• Acid pKa: 9.560944
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.7846282
• LogD (pH = 7.4): 0.86852324
• Log P: 1.2594173
• 摩尔折射率: 101.7342 cm^3
• 极化性: 39.95042 Å^3
• 极化表面积: 81.33 Å^2
• 可自由旋转的化学键: 6