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

• ChemBase编号: 497135
• 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)NCC)C[C@@H](C1)CC2)Cc1ccccc1
• Canonical SMILES: CCNc1ncc(cn1)CN1C[C@@H]2CC[C@H](C1)N(C2)Cc1ccccc1
• InChI: InChI=1S/C21H29N5/c1-2-22-21-23-10-19(11-24-21)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,2,8-9,12-16H2,1H3,(H,22,23,24)/t18-,20+/m0/s1
• InChIKey: RQFGRIQQBXJTPF-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-ethylpyrimidin-2-amine
• IUPAC传统名: 5-{[(1S,5R)-6-benzyl-3,6-diazabicyclo[3.2.2]nonan-3-yl]methyl}-N-ethylpyrimidin-2-amine
• 别名: 5-{[(1S*,5R*)-6-benzyl-3,6-diazabicyclo[3.2.2]non-3-yl]methyl}-N-ethyl-2-pyrimidinamine

理论计算性质

JChem

• Acid pKa: 16.007002
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.4401985
• LogD (pH = 7.4): 1.6449103
• Log P: 2.6411831
• 摩尔折射率: 108.6375 cm^3
• 极化性: 41.140816 Å^3
• 极化表面积: 44.29 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: 4
• 质子供体: 1
• Log P: 2.1
• LOG S: -2.55
• 极化表面积: 44.29 Å^2
• 可自由旋转的化学键: 6