3-({1-azabicyclo[2.2.2]octan-3-yl}(pyridin-3-ylmethyl)amino)-N-cyclopropylpropanamide

• ChemBase编号: 559314
• 分子式: C19H28N4O
• 平均质量: 328.45182
• 单一同位素质量: 328.22631154
• SMILES: N(C1CN2CCC1CC2)(Cc1cnccc1)CCC(=O)NC1CC1
• Canonical SMILES: O=C(NC1CC1)CCN(C1CN2CCC1CC2)Cc1cccnc1
• InChI: InChI=1S/C19H28N4O/c24-19(21-17-3-4-17)7-11-23(13-15-2-1-8-20-12-15)18-14-22-9-5-16(18)6-10-22/h1-2,8,12,16-18H,3-7,9-11,13-14H2,(H,21,24)
• InChIKey: IEUZGDZMPZDVJC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-({1-azabicyclo[2.2.2]octan-3-yl}(pyridin-3-ylmethyl)amino)-N-cyclopropylpropanamide
• IUPAC传统名: 3-{1-azabicyclo[2.2.2]octan-3-yl(pyridin-3-ylmethyl)amino}-N-cyclopropylpropanamide
• 别名: N~3~-1-azabicyclo[2.2.2]oct-3-yl-N~1~-cyclopropyl-N~3~-(3-pyridinylmethyl)-beta-alaninamide

理论计算性质

JChem

• Acid pKa: 15.638437
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.9978032
• LogD (pH = 7.4): -1.3502443
• Log P: 0.6699132
• 摩尔折射率: 95.1282 cm^3
• 极化性: 37.284225 Å^3
• 极化表面积: 48.47 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.57
• LOG S: -0.78
• 极化表面积: 48.47 Å^2
• 可自由旋转的化学键: 7