3-[(1S,5R)-6-(pyridin-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]propanamide

• ChemBase编号: 832502
• 分子式: C16H24N4O
• 平均质量: 288.38796
• 单一同位素质量: 288.19501141
• SMILES: N1([C@H]2CN(C[C@@H](C1)CC2)CCC(=O)N)Cc1ncccc1
• Canonical SMILES: NC(=O)CCN1C[C@@H]2CC[C@H](C1)N(C2)Cc1ccccn1
• InChI: InChI=1S/C16H24N4O/c17-16(21)6-8-19-9-13-4-5-15(12-19)20(10-13)11-14-3-1-2-7-18-14/h1-3,7,13,15H,4-6,8-12H2,(H2,17,21)/t13-,15+/m0/s1
• InChIKey: ZECIMQDCTVLUID-DZGCQCFKSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(1S,5R)-6-(pyridin-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]propanamide
• IUPAC传统名: 3-[(1S,5R)-6-(pyridin-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]propanamide
• 别名: 3-[(1S*,5R*)-6-(2-pyridinylmethyl)-3,6-diazabicyclo[3.2.2]non-3-yl]propanamide

理论计算性质

JChem

• Acid pKa: 16.27592
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -3.2654746
• LogD (pH = 7.4): -1.3799187
• Log P: 0.103701204
• 摩尔折射率: 82.3993 cm^3
• 极化性: 32.487473 Å^3
• 极化表面积: 62.46 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: -1.02
• LOG S: -0.44
• 极化表面积: 62.46 Å^2
• 可自由旋转的化学键: 5