N,N-dimethyl-2-[(1S,5R)-3-methyl-3,6-diazabicyclo[3.2.2]nonane-6-carbonyl]aniline

• ChemBase编号: 323592
• 分子式: C17H25N3O
• 平均质量: 287.3999
• 单一同位素质量: 287.19976244
• SMILES: N1(C(=O)c2c(N(C)C)cccc2)[C@H]2CN(C[C@@H](C1)CC2)C
• Canonical SMILES: CN1C[C@@H]2CC[C@H](C1)N(C2)C(=O)c1ccccc1N(C)C
• InChI: InChI=1S/C17H25N3O/c1-18(2)16-7-5-4-6-15(16)17(21)20-11-13-8-9-14(20)12-19(3)10-13/h4-7,13-14H,8-12H2,1-3H3/t13-,14+/m0/s1
• InChIKey: GFVOJXJVNZUCOK-UONOGXRCSA-N

名称和登记号

名称

• IUPAC标准名: N,N-dimethyl-2-[(1S,5R)-3-methyl-3,6-diazabicyclo[3.2.2]nonane-6-carbonyl]aniline
• IUPAC传统名: N,N-dimethyl-2-[(1S,5R)-3-methyl-3,6-diazabicyclo[3.2.2]nonane-6-carbonyl]aniline
• 别名: N,N-dimethyl-2-{[(1S*,5R*)-3-methyl-3,6-diazabicyclo[3.2.2]non-6-yl]carbonyl}aniline

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.9572014
• LogD (pH = 7.4): 0.81210417
• Log P: 1.7964878
• 摩尔折射率: 87.2299 cm^3
• 极化性: 32.785423 Å^3
• 极化表面积: 26.79 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 1.06
• LOG S: -2.2
• 极化表面积: 26.79 Å^2
• 可自由旋转的化学键: 2