N-{1-azabicyclo[2.2.2]octan-3-yl}-1-cyclopropyl-1H-pyrrole-2-carboxamide

• ChemBase编号: 662982
• 分子式: C15H21N3O
• 平均质量: 259.34674
• 单一同位素质量: 259.16846231
• SMILES: n1(c(C(=O)NC2CN3CCC2CC3)ccc1)C1CC1
• Canonical SMILES: O=C(c1cccn1C1CC1)NC1CN2CCC1CC2
• InChI: InChI=1S/C15H21N3O/c19-15(14-2-1-7-18(14)12-3-4-12)16-13-10-17-8-5-11(13)6-9-17/h1-2,7,11-13H,3-6,8-10H2,(H,16,19)
• InChIKey: CXJLGNRDXHZQIB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{1-azabicyclo[2.2.2]octan-3-yl}-1-cyclopropyl-1H-pyrrole-2-carboxamide
• IUPAC传统名: N-{1-azabicyclo[2.2.2]octan-3-yl}-1-cyclopropylpyrrole-2-carboxamide
• 别名: N-1-azabicyclo[2.2.2]oct-3-yl-1-cyclopropyl-1H-pyrrole-2-carboxamide

理论计算性质

JChem

• Acid pKa: 15.798792
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): -1.2312251
• LogD (pH = 7.4): 0.513856
• Log P: 1.112337
• 摩尔折射率: 74.7476 cm^3
• 极化性: 28.546947 Å^3
• 极化表面积: 37.27 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 0.61
• LOG S: -1.61
• 极化表面积: 37.27 Å^2
• 可自由旋转的化学键: 3