5-{[(1R,5R)-3-benzoyl-3,6-diazabicyclo[3.2.2]nonan-6-yl]methyl}-N,N-dimethylpyrimidin-2-amine

• ChemBase编号: 767707
• 分子式: C21H27N5O
• 平均质量: 365.47198
• 单一同位素质量: 365.22156051
• SMILES: N1(C(=O)c2ccccc2)C[C@@H]2N(Cc3cnc(nc3)N(C)C)C[C@H](C1)CC2
• Canonical SMILES: O=C(c1ccccc1)N1C[C@@H]2CC[C@H](C1)N(C2)Cc1cnc(nc1)N(C)C
• InChI: InChI=1S/C21H27N5O/c1-24(2)21-22-10-17(11-23-21)14-25-12-16-8-9-19(25)15-26(13-16)20(27)18-6-4-3-5-7-18/h3-7,10-11,16,19H,8-9,12-15H2,1-2H3/t16-,19-/m1/s1
• InChIKey: VLERPFGNGZTKJV-VQIMIIECSA-N

名称和登记号

名称

• IUPAC标准名: 5-{[(1R,5R)-3-benzoyl-3,6-diazabicyclo[3.2.2]nonan-6-yl]methyl}-N,N-dimethylpyrimidin-2-amine
• IUPAC传统名: 5-{[(1R,5R)-3-benzoyl-3,6-diazabicyclo[3.2.2]nonan-6-yl]methyl}-N,N-dimethylpyrimidin-2-amine
• 别名: 5-{[(1R*,5R*)-3-benzoyl-3,6-diazabicyclo[3.2.2]non-6-yl]methyl}-N,N-dimethyl-2-pyrimidinamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.5090111
• LogD (pH = 7.4): 2.036393
• Log P: 2.2762365
• 摩尔折射率: 108.4528 cm^3
• 极化性: 40.584778 Å^3
• 极化表面积: 52.57 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: 4
• 质子供体: 0
• Log P: 1.48
• LOG S: -3.13
• 极化表面积: 52.57 Å^2
• 可自由旋转的化学键: 4