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

• ChemBase编号: 489147
• 分子式: C21H29N5
• 平均质量: 351.48846
• 单一同位素质量: 351.24229595
• SMILES: N1([C@H]2CN(Cc3cnc(nc3)N(C)C)C[C@@H](C1)CC2)Cc1ccccc1
• Canonical SMILES: CN(c1ncc(cn1)CN1C[C@@H]2CC[C@H](C1)N(C2)Cc1ccccc1)C
• InChI: InChI=1S/C21H29N5/c1-24(2)21-22-10-19(11-23-21)13-25-12-18-8-9-20(16-25)26(15-18)14-17-6-4-3-5-7-17/h3-7,10-11,18,20H,8-9,12-16H2,1-2H3/t18-,20+/m0/s1
• InChIKey: FCKPWSIASZLXNY-AZUAARDMSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.16123097
• LogD (pH = 7.4): 1.9237043
• Log P: 2.919641
• 摩尔折射率: 108.1237 cm^3
• 极化性: 41.140514 Å^3
• 极化表面积: 35.5 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.42
• LOG S: -2.82
• 极化表面积: 35.5 Å^2
• 可自由旋转的化学键: 5