(1R,5R)-6-{4-[(2-hydroxyethyl)(methyl)amino]benzoyl}-N,N-dimethyl-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide

• ChemBase编号: 430774
• 分子式: C20H30N4O3
• 平均质量: 374.4772
• 单一同位素质量: 374.23179084
• SMILES: N1(C(=O)c2ccc(N(CCO)C)cc2)[C@H]2CN(C(=O)N(C)C)C[C@@H](C1)CC2
• Canonical SMILES: OCCN(c1ccc(cc1)C(=O)N1C[C@H]2CC[C@@H]1CN(C2)C(=O)N(C)C)C
• InChI: InChI=1S/C20H30N4O3/c1-21(2)20(27)23-12-15-4-7-18(14-23)24(13-15)19(26)16-5-8-17(9-6-16)22(3)10-11-25/h5-6,8-9,15,18,25H,4,7,10-14H2,1-3H3/t15-,18+/m0/s1
• InChIKey: NKKRIIFRXUZCOP-MAUKXSAKSA-N

名称和登记号

名称

• IUPAC标准名: (1R,5R)-6-{4-[(2-hydroxyethyl)(methyl)amino]benzoyl}-N,N-dimethyl-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide
• IUPAC传统名: (1R,5R)-6-{4-[(2-hydroxyethyl)(methyl)amino]benzoyl}-N,N-dimethyl-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide
• 别名: (1R*,5R*)-6-{4-[(2-hydroxyethyl)(methyl)amino]benzoyl}-N,N-dimethyl-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide

理论计算性质

JChem

• Acid pKa: 15.579821
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.44699353
• LogD (pH = 7.4): 0.4470856
• Log P: 0.44708675
• 摩尔折射率: 106.2635 cm^3
• 极化性: 39.767746 Å^3
• 极化表面积: 67.33 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 0.66
• LOG S: -2.49
• 极化表面积: 67.33 Å^2
• 可自由旋转的化学键: 4