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

• ChemBase编号: 730786
• 分子式: C18H24N6O
• 平均质量: 340.42276
• 单一同位素质量: 340.20115942
• SMILES: N1(c2ncccn2)C[C@@H]2N(Cc3cnc(nc3)COC)C[C@H](C1)CC2
• Canonical SMILES: COCc1ncc(cn1)CN1C[C@H]2CC[C@@H]1CN(C2)c1ncccn1
• InChI: InChI=1S/C18H24N6O/c1-25-13-17-21-7-15(8-22-17)11-23-9-14-3-4-16(23)12-24(10-14)18-19-5-2-6-20-18/h2,5-8,14,16H,3-4,9-13H2,1H3/t14-,16-/m1/s1
• InChIKey: MOJHWPYJSPNMNU-GDBMZVCRSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): -0.84569514
• LogD (pH = 7.4): 0.85293186
• Log P: 1.3017793
• 摩尔折射率: 97.3231 cm^3
• 极化性: 36.65888 Å^3
• 极化表面积: 67.27 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: 6
• 质子供体: 0
• Log P: 0.82
• LOG S: -1.38
• 极化表面积: 67.27 Å^2
• 可自由旋转的化学键: 5