(1R,5R)-6-methyl-N-(4-methylphenyl)-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide

• ChemBase编号: 626831
• 分子式: C16H23N3O
• 平均质量: 273.37332
• 单一同位素质量: 273.18411237
• SMILES: N1(C(=O)Nc2ccc(cc2)C)C[C@@H]2N(C[C@H](C1)CC2)C
• Canonical SMILES: Cc1ccc(cc1)NC(=O)N1C[C@@H]2CC[C@H](C1)N(C2)C
• InChI: InChI=1S/C16H23N3O/c1-12-3-6-14(7-4-12)17-16(20)19-10-13-5-8-15(11-19)18(2)9-13/h3-4,6-7,13,15H,5,8-11H2,1-2H3,(H,17,20)/t13-,15-/m1/s1
• InChIKey: ZYOHOWGIBJXUBG-UKRRQHHQSA-N

名称和登记号

名称

• IUPAC标准名: (1R,5R)-6-methyl-N-(4-methylphenyl)-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide
• IUPAC传统名: (1R,5R)-6-methyl-N-(4-methylphenyl)-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide
• 别名: (1R*,5R*)-6-methyl-N-(4-methylphenyl)-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide

理论计算性质

JChem

• Acid pKa: 13.785019
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): -0.6201977
• LogD (pH = 7.4): 1.1310012
• Log P: 2.25539
• 摩尔折射率: 82.3038 cm^3
• 极化性: 31.067438 Å^3
• 极化表面积: 35.58 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 2.06
• LOG S: -2.95
• 极化表面积: 35.58 Å^2
• 可自由旋转的化学键: 1