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

• ChemBase编号: 354167
• 分子式: C19H23N3O
• 平均质量: 309.40542
• 单一同位素质量: 309.18411237
• SMILES: N1(C(=O)Nc2c3c(ccc2)cccc3)C[C@@H]2N(C[C@H](C1)CC2)C
• Canonical SMILES: CN1C[C@H]2CC[C@@H]1CN(C2)C(=O)Nc1cccc2c1cccc2
• InChI: InChI=1S/C19H23N3O/c1-21-11-14-9-10-16(21)13-22(12-14)19(23)20-18-8-4-6-15-5-2-3-7-17(15)18/h2-8,14,16H,9-13H2,1H3,(H,20,23)/t14-,16-/m1/s1
• InChIKey: IEBIURVRLUXFDN-GDBMZVCRSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.725177
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): -0.12581487
• LogD (pH = 7.4): 1.629014
• Log P: 2.7314453
• 摩尔折射率: 93.7128 cm^3
• 极化性: 36.84878 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: 2.83
• LOG S: -3.87
• 极化表面积: 35.58 Å^2
• 可自由旋转的化学键: 1