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

• ChemBase编号: 792191
• 分子式: C16H26N4S
• 平均质量: 306.46944
• 单一同位素质量: 306.18781785
• SMILES: N1(C[C@@H]2N(C[C@H](C1)CC2)CCC)Cc1cnc(nc1)SC
• Canonical SMILES: CCCN1C[C@H]2CC[C@@H]1CN(C2)Cc1cnc(nc1)SC
• InChI: InChI=1S/C16H26N4S/c1-3-6-20-11-13-4-5-15(20)12-19(9-13)10-14-7-17-16(21-2)18-8-14/h7-8,13,15H,3-6,9-12H2,1-2H3/t13-,15+/m0/s1
• InChIKey: ZEQDYIRNJMVNPM-DZGCQCFKSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.0621896
• LogD (pH = 7.4): 0.9600992
• Log P: 2.5946715
• 摩尔折射率: 91.114 cm^3
• 极化性: 35.311848 Å^3
• 极化表面积: 32.26 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: 1.94
• LOG S: -2.08
• 极化表面积: 32.26 Å^2
• 可自由旋转的化学键: 5