(1S,5R)-6-(cyclopropylmethyl)-3-{[2-(piperidin-1-yl)pyrimidin-5-yl]methyl}-3,6-diazabicyclo[3.2.2]nonane

• ChemBase编号: 784791
• 分子式: C21H33N5
• 平均质量: 355.52022
• 单一同位素质量: 355.27359608
• SMILES: N1([C@H]2CN(Cc3cnc(nc3)N3CCCCC3)C[C@@H](C1)CC2)CC1CC1
• Canonical SMILES: C1CCN(CC1)c1ncc(cn1)CN1C[C@@H]2CC[C@H](C1)N(C2)CC1CC1
• InChI: InChI=1S/C21H33N5/c1-2-8-25(9-3-1)21-22-10-19(11-23-21)13-24-12-18-6-7-20(16-24)26(15-18)14-17-4-5-17/h10-11,17-18,20H,1-9,12-16H2/t18-,20+/m0/s1
• InChIKey: FBQISAZFOASJOS-AZUAARDMSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-6-(cyclopropylmethyl)-3-{[2-(piperidin-1-yl)pyrimidin-5-yl]methyl}-3,6-diazabicyclo[3.2.2]nonane
• IUPAC传统名: (1S,5R)-6-(cyclopropylmethyl)-3-{[2-(piperidin-1-yl)pyrimidin-5-yl]methyl}-3,6-diazabicyclo[3.2.2]nonane
• 别名: (1S*,5R*)-6-(cyclopropylmethyl)-3-[(2-piperidin-1-ylpyrimidin-5-yl)methyl]-3,6-diazabicyclo[3.2.2]nonane

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.7751855
• LogD (pH = 7.4): 1.2900939
• Log P: 2.8261113
• 摩尔折射率: 107.5951 cm^3
• 极化性: 41.125267 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: 2.84
• LOG S: -3.21
• 极化表面积: 35.5 Å^2
• 可自由旋转的化学键: 5