(1R,5R)-N-(3,4-dimethylphenyl)-6-(pyridin-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide

• ChemBase编号: 666031
• 分子式: C22H28N4O
• 平均质量: 364.48392
• 单一同位素质量: 364.22631154
• SMILES: N1(C(=O)Nc2cc(c(cc2)C)C)C[C@@H]2N(C[C@H](C1)CC2)Cc1ncccc1
• Canonical SMILES: O=C(N1C[C@@H]2CC[C@H](C1)N(C2)Cc1ccccn1)Nc1ccc(c(c1)C)C
• InChI: InChI=1S/C22H28N4O/c1-16-6-8-19(11-17(16)2)24-22(27)26-13-18-7-9-21(15-26)25(12-18)14-20-5-3-4-10-23-20/h3-6,8,10-11,18,21H,7,9,12-15H2,1-2H3,(H,24,27)/t18-,21-/m1/s1
• InChIKey: UCIFNYLKGKRAEY-WIYYLYMNSA-N

名称和登记号

名称

• IUPAC标准名: (1R,5R)-N-(3,4-dimethylphenyl)-6-(pyridin-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide
• IUPAC传统名: (1R,5R)-N-(3,4-dimethylphenyl)-6-(pyridin-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide
• 别名: (1R*,5R*)-N-(3,4-dimethylphenyl)-6-(2-pyridinylmethyl)-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide

理论计算性质

JChem

• Acid pKa: 13.791564
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.737279
• LogD (pH = 7.4): 3.1754625
• Log P: 3.3570838
• 摩尔折射率: 109.2785 cm^3
• 极化性: 41.530224 Å^3
• 极化表面积: 48.47 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.52
• LOG S: -2.71
• 极化表面积: 48.47 Å^2
• 可自由旋转的化学键: 3