2-[(1R,5R)-6-(cyclopropylmethyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]pyridine-3-carboxamide

• ChemBase编号: 544892
• 分子式: C17H24N4O
• 平均质量: 300.39866
• 单一同位素质量: 300.19501141
• SMILES: N1(c2c(C(=O)N)cccn2)C[C@@H]2N(CC3CC3)C[C@H](C1)CC2
• Canonical SMILES: NC(=O)c1cccnc1N1C[C@@H]2CC[C@H](C1)N(C2)CC1CC1
• InChI: InChI=1S/C17H24N4O/c18-16(22)15-2-1-7-19-17(15)21-10-13-5-6-14(11-21)20(9-13)8-12-3-4-12/h1-2,7,12-14H,3-6,8-11H2,(H2,18,22)/t13-,14-/m1/s1
• InChIKey: GUIDCYJLRNVBIU-ZIAGYGMSSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(1R,5R)-6-(cyclopropylmethyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]pyridine-3-carboxamide
• IUPAC传统名: 2-[(1R,5R)-6-(cyclopropylmethyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]pyridine-3-carboxamide
• 别名: 2-[(1R*,5R*)-6-(cyclopropylmethyl)-3,6-diazabicyclo[3.2.2]non-3-yl]nicotinamide

理论计算性质

JChem

• Acid pKa: 13.744425
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.8269979
• LogD (pH = 7.4): -0.385145
• Log P: 1.5064981
• 摩尔折射率: 87.5351 cm^3
• 极化性: 33.00161 Å^3
• 极化表面积: 62.46 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.49
• LOG S: -2.66
• 极化表面积: 62.46 Å^2
• 可自由旋转的化学键: 4