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

• ChemBase编号: 323732
• 分子式: C22H30N4O
• 平均质量: 366.4998
• 单一同位素质量: 366.2419616
• SMILES: N1([C@H]2CN(Cc3cnc(nc3)CCOC)C[C@@H](C1)CC2)Cc1ccccc1
• Canonical SMILES: COCCc1ncc(cn1)CN1C[C@@H]2CC[C@H](C1)N(C2)Cc1ccccc1
• InChI: InChI=1S/C22H30N4O/c1-27-10-9-22-23-11-20(12-24-22)14-25-13-19-7-8-21(17-25)26(16-19)15-18-5-3-2-4-6-18/h2-6,11-12,19,21H,7-10,13-17H2,1H3/t19-,21+/m0/s1
• InChIKey: XLLQRVUJQOYBHB-PZJWPPBQSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-6-benzyl-3-{[2-(2-methoxyethyl)pyrimidin-5-yl]methyl}-3,6-diazabicyclo[3.2.2]nonane
• IUPAC传统名: (1S,5R)-6-benzyl-3-{[2-(2-methoxyethyl)pyrimidin-5-yl]methyl}-3,6-diazabicyclo[3.2.2]nonane
• 别名: (1S*,5R*)-6-benzyl-3-{[2-(2-methoxyethyl)-5-pyrimidinyl]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): -0.5268949
• LogD (pH = 7.4): 1.5772756
• Log P: 2.568705
• 摩尔折射率: 109.5263 cm^3
• 极化性: 42.449528 Å^3
• 极化表面积: 41.49 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.31
• LOG S: -1.98
• 极化表面积: 41.49 Å^2
• 可自由旋转的化学键: 7