(1S,5R)-6-{[2-(methylsulfanyl)pyrimidin-5-yl]methyl}-3-(oxan-4-yl)-3,6-diazabicyclo[3.2.2]nonane

• ChemBase编号: 482091
• 分子式: C18H28N4OS
• 平均质量: 348.50612
• 单一同位素质量: 348.19838254
• SMILES: N1([C@H]2CN(C[C@@H](C1)CC2)C1CCOCC1)Cc1cnc(nc1)SC
• Canonical SMILES: CSc1ncc(cn1)CN1C[C@H]2CC[C@@H]1CN(C2)C1CCOCC1
• InChI: InChI=1S/C18H28N4OS/c1-24-18-19-8-15(9-20-18)12-21-10-14-2-3-17(21)13-22(11-14)16-4-6-23-7-5-16/h8-9,14,16-17H,2-7,10-13H2,1H3/t14-,17-/m1/s1
• InChIKey: KMIVVSHLWDHYJK-RHSMWYFYSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-6-{[2-(methylsulfanyl)pyrimidin-5-yl]methyl}-3-(oxan-4-yl)-3,6-diazabicyclo[3.2.2]nonane
• IUPAC传统名: (1S,5R)-6-{[2-(methylsulfanyl)pyrimidin-5-yl]methyl}-3-(oxan-4-yl)-3,6-diazabicyclo[3.2.2]nonane
• 别名: (1S*,5R*)-6-{[2-(methylthio)pyrimidin-5-yl]methyl}-3-(tetrahydro-2H-pyran-4-yl)-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): -1.6084213
• LogD (pH = 7.4): 0.35944688
• Log P: 1.6765273
• 摩尔折射率: 100.3169 cm^3
• 极化性: 38.951805 Å^3
• 极化表面积: 41.49 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.73
• LOG S: -3.06
• 极化表面积: 41.49 Å^2
• 可自由旋转的化学键: 4