5-[(1R,5R)-6-(2-methoxyethyl)-3,6-diazabicyclo[3.2.2]nonane-3-carbonyl]-N-phenylpyrimidin-2-amine

• ChemBase编号: 626110
• 分子式: C21H27N5O2
• 平均质量: 381.47138
• 单一同位素质量: 381.21647513
• SMILES: N1(C(=O)c2cnc(nc2)Nc2ccccc2)C[C@@H]2N(C[C@H](C1)CC2)CCOC
• Canonical SMILES: COCCN1C[C@H]2CC[C@@H]1CN(C2)C(=O)c1cnc(nc1)Nc1ccccc1
• InChI: InChI=1S/C21H27N5O2/c1-28-10-9-25-13-16-7-8-19(25)15-26(14-16)20(27)17-11-22-21(23-12-17)24-18-5-3-2-4-6-18/h2-6,11-12,16,19H,7-10,13-15H2,1H3,(H,22,23,24)/t16-,19-/m1/s1
• InChIKey: USQWRNHUNZKURA-VQIMIIECSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.811207
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.68318814
• LogD (pH = 7.4): 1.0861216
• Log P: 1.8366699
• 摩尔折射率: 108.9413 cm^3
• 极化性: 41.286705 Å^3
• 极化表面积: 70.59 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.59
• LOG S: -2.48
• 极化表面积: 70.59 Å^2
• 可自由旋转的化学键: 6