N,N-dimethyl-2-[(1S,5R)-6-{[2-(methylsulfanyl)pyrimidin-5-yl]methyl}-3,6-diazabicyclo[3.2.2]nonan-3-yl]acetamide

• ChemBase编号: 612553
• 分子式: C17H27N5OS
• 平均质量: 349.49418
• 单一同位素质量: 349.19363151
• SMILES: N1([C@H]2CN(CC(=O)N(C)C)C[C@@H](C1)CC2)Cc1cnc(nc1)SC
• Canonical SMILES: CSc1ncc(cn1)CN1C[C@H]2CC[C@@H]1CN(C2)CC(=O)N(C)C
• InChI: InChI=1S/C17H27N5OS/c1-20(2)16(23)12-21-8-13-4-5-15(11-21)22(9-13)10-14-6-18-17(24-3)19-7-14/h6-7,13,15H,4-5,8-12H2,1-3H3/t13-,15+/m0/s1
• InChIKey: RETONELDWBZVJX-DZGCQCFKSA-N

名称和登记号

名称

• IUPAC标准名: N,N-dimethyl-2-[(1S,5R)-6-{[2-(methylsulfanyl)pyrimidin-5-yl]methyl}-3,6-diazabicyclo[3.2.2]nonan-3-yl]acetamide
• IUPAC传统名: N,N-dimethyl-2-[(1S,5R)-6-{[2-(methylsulfanyl)pyrimidin-5-yl]methyl}-3,6-diazabicyclo[3.2.2]nonan-3-yl]acetamide
• 别名: N,N-dimethyl-2-((1S*,5R*)-6-{[2-(methylthio)-5-pyrimidinyl]methyl}-3,6-diazabicyclo[3.2.2]non-3-yl)acetamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -1.7759187
• LogD (pH = 7.4): 0.0063758017
• Log P: 0.8337339
• 摩尔折射率: 99.5416 cm^3
• 极化性: 38.356895 Å^3
• 极化表面积: 52.57 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: 5
• 质子供体: 0
• Log P: 0.23
• LOG S: -3.25
• 极化表面积: 52.57 Å^2
• 可自由旋转的化学键: 5