6-({1-azabicyclo[2.2.2]octan-3-yl}amino)-N-[3-(pyridin-2-yl)propyl]pyridine-3-carboxamide

• ChemBase编号: 744187
• 分子式: C21H27N5O
• 平均质量: 365.47198
• 单一同位素质量: 365.22156051
• SMILES: c1(C(=O)NCCCc2ncccc2)cnc(NC2CN3CCC2CC3)cc1
• Canonical SMILES: O=C(c1ccc(nc1)NC1CN2CCC1CC2)NCCCc1ccccn1
• InChI: InChI=1S/C21H27N5O/c27-21(23-11-3-5-18-4-1-2-10-22-18)17-6-7-20(24-14-17)25-19-15-26-12-8-16(19)9-13-26/h1-2,4,6-7,10,14,16,19H,3,5,8-9,11-13,15H2,(H,23,27)(H,24,25)
• InChIKey: JPXJDEDLKIRTBN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-({1-azabicyclo[2.2.2]octan-3-yl}amino)-N-[3-(pyridin-2-yl)propyl]pyridine-3-carboxamide
• IUPAC传统名: 6-{1-azabicyclo[2.2.2]octan-3-ylamino}-N-[3-(pyridin-2-yl)propyl]pyridine-3-carboxamide
• 别名: 6-(1-azabicyclo[2.2.2]oct-3-ylamino)-N-[3-(2-pyridinyl)propyl]nicotinamide

理论计算性质

JChem

• Acid pKa: 14.633826
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.3373203
• LogD (pH = 7.4): 0.49053273
• Log P: 1.3867209
• 摩尔折射率: 107.7417 cm^3
• 极化性: 40.581043 Å^3
• 极化表面积: 70.15 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: 2
• Log P: 2.08
• LOG S: -4.23
• 极化表面积: 70.15 Å^2
• 可自由旋转的化学键: 7