N,N-diethyl-4-[(1R,5R)-6-(2-methoxyethyl)-3,6-diazabicyclo[3.2.2]nonane-3-carbonyl]aniline

• ChemBase编号: 599911
• 分子式: C21H33N3O2
• 平均质量: 359.50562
• 单一同位素质量: 359.25727731
• SMILES: N1(C(=O)c2ccc(N(CC)CC)cc2)C[C@@H]2N(C[C@H](C1)CC2)CCOC
• Canonical SMILES: COCCN1C[C@H]2CC[C@@H]1CN(C2)C(=O)c1ccc(cc1)N(CC)CC
• InChI: InChI=1S/C21H33N3O2/c1-4-22(5-2)19-10-7-18(8-11-19)21(25)24-15-17-6-9-20(16-24)23(14-17)12-13-26-3/h7-8,10-11,17,20H,4-6,9,12-16H2,1-3H3/t17-,20-/m1/s1
• InChIKey: CEODNMVVAAKLMA-YLJYHZDGSA-N

名称和登记号

名称

• IUPAC标准名: N,N-diethyl-4-[(1R,5R)-6-(2-methoxyethyl)-3,6-diazabicyclo[3.2.2]nonane-3-carbonyl]aniline
• IUPAC传统名: N,N-diethyl-4-[(1R,5R)-6-(2-methoxyethyl)-3,6-diazabicyclo[3.2.2]nonane-3-carbonyl]aniline
• 别名: N,N-diethyl-4-{[(1R*,5R*)-6-(2-methoxyethyl)-3,6-diazabicyclo[3.2.2]non-3-yl]carbonyl}aniline

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.28182432
• LogD (pH = 7.4): 1.5107071
• Log P: 2.4631283
• 摩尔折射率: 107.7706 cm^3
• 极化性: 40.840755 Å^3
• 极化表面积: 36.02 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.37
• LOG S: -3.85
• 极化表面积: 36.02 Å^2
• 可自由旋转的化学键: 7