N-(2,5-dimethyl-3-{[2-(pyridin-2-yl)pyrrolidin-1-yl]methyl}-1H-pyrrol-1-yl)acetamide

• ChemBase编号: 378868
• 分子式: C18H24N4O
• 平均质量: 312.40936
• 单一同位素质量: 312.19501141
• SMILES: n1(c(c(cc1C)CN1C(c2ncccc2)CCC1)C)NC(=O)C
• Canonical SMILES: CC(=O)Nn1c(C)cc(c1C)CN1CCCC1c1ccccn1
• InChI: InChI=1S/C18H24N4O/c1-13-11-16(14(2)22(13)20-15(3)23)12-21-10-6-8-18(21)17-7-4-5-9-19-17/h4-5,7,9,11,18H,6,8,10,12H2,1-3H3,(H,20,23)
• InChIKey: QVSOEPJSMROBGH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2,5-dimethyl-3-{[2-(pyridin-2-yl)pyrrolidin-1-yl]methyl}-1H-pyrrol-1-yl)acetamide
• IUPAC传统名: N-(2,5-dimethyl-3-{[2-(pyridin-2-yl)pyrrolidin-1-yl]methyl}pyrrol-1-yl)acetamide
• 别名: N-{2,5-dimethyl-3-[(2-pyridin-2-ylpyrrolidin-1-yl)methyl]-1H-pyrrol-1-yl}acetamide

理论计算性质

JChem

• Acid pKa: 13.825455
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.86621654
• LogD (pH = 7.4): 0.84630734
• Log P: 1.341103
• 摩尔折射率: 93.1553 cm^3
• 极化性: 35.140015 Å^3
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.02
• LOG S: -1.9
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 4