6-[(1R,5S)-3,8-diazabicyclo[3.2.1]octan-8-yl]-N-[3-(pyridin-2-yl)propyl]pyridine-3-carboxamide

• ChemBase编号: 732709
• 分子式: C20H25N5O
• 平均质量: 351.4454
• 单一同位素质量: 351.20591045
• SMILES: N1(c2ncc(C(=O)NCCCc3ncccc3)cc2)[C@H]2CC[C@@H]1CNC2
• Canonical SMILES: O=C(c1ccc(nc1)N1[C@@H]2CNC[C@H]1CC2)NCCCc1ccccn1
• InChI: InChI=1S/C20H25N5O/c26-20(23-11-3-5-16-4-1-2-10-22-16)15-6-9-19(24-12-15)25-17-7-8-18(25)14-21-13-17/h1-2,4,6,9-10,12,17-18,21H,3,5,7-8,11,13-14H2,(H,23,26)/t17-,18+
• InChIKey: FSOJSBWOMNJNON-HDICACEKSA-N

名称和登记号

名称

• IUPAC标准名: 6-[(1R,5S)-3,8-diazabicyclo[3.2.1]octan-8-yl]-N-[3-(pyridin-2-yl)propyl]pyridine-3-carboxamide
• IUPAC传统名: 6-[(1R,5S)-3,8-diazabicyclo[3.2.1]octan-8-yl]-N-[3-(pyridin-2-yl)propyl]pyridine-3-carboxamide
• 别名: 6-[(1R*,5S*)-3,8-diazabicyclo[3.2.1]oct-8-yl]-N-(3-pyridin-2-ylpropyl)nicotinamide

理论计算性质

JChem

• Acid pKa: 14.599284
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.4387635
• LogD (pH = 7.4): 0.09920736
• Log P: 1.6357409
• 摩尔折射率: 101.643 cm^3
• 极化性: 38.73862 Å^3
• 极化表面积: 70.15 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.32
• LOG S: -1.59
• 极化表面积: 70.15 Å^2
• 可自由旋转的化学键: 6