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

• ChemBase编号: 402582
• 分子式: C17H25N3O
• 平均质量: 287.3999
• 单一同位素质量: 287.19976244
• SMILES: N1(C(=O)c2cc(N(C)C)ccc2)C[C@@H]2N(C[C@H](C1)CC2)C
• Canonical SMILES: CN(c1cccc(c1)C(=O)N1C[C@@H]2CC[C@H](C1)N(C2)C)C
• InChI: InChI=1S/C17H25N3O/c1-18(2)15-6-4-5-14(9-15)17(21)20-11-13-7-8-16(12-20)19(3)10-13/h4-6,9,13,16H,7-8,10-12H2,1-3H3/t13-,16-/m1/s1
• InChIKey: MYCRNSHJTQWWMQ-CZUORRHYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -1.0058362
• LogD (pH = 7.4): 0.76363134
• Log P: 1.7964878
• 摩尔折射率: 87.2299 cm^3
• 极化性: 32.784298 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: 1.35
• LOG S: -2.45
• 极化表面积: 26.79 Å^2
• 可自由旋转的化学键: 2