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

• ChemBase编号: 550506
• 分子式: C19H30N4S
• 平均质量: 346.5333
• 单一同位素质量: 346.21911798
• SMILES: N1([C@H]2CN(Cc3cnc(nc3)SCC)C[C@@H](C1)CC2)CC=C(C)C
• Canonical SMILES: CCSc1ncc(cn1)CN1C[C@@H]2CC[C@H](C1)N(C2)CC=C(C)C
• InChI: InChI=1S/C19H30N4S/c1-4-24-19-20-9-17(10-21-19)12-22-11-16-5-6-18(14-22)23(13-16)8-7-15(2)3/h7,9-10,16,18H,4-6,8,11-14H2,1-3H3/t16-,18+/m0/s1
• InChIKey: YOJGDQAJDCRKPZ-FUHWJXTLSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-3-{[2-(ethylsulfanyl)pyrimidin-5-yl]methyl}-6-(3-methylbut-2-en-1-yl)-3,6-diazabicyclo[3.2.2]nonane
• IUPAC传统名: (1S,5R)-3-{[2-(ethylsulfanyl)pyrimidin-5-yl]methyl}-6-(3-methylbut-2-en-1-yl)-3,6-diazabicyclo[3.2.2]nonane
• 别名: (1S*,5R*)-3-{[2-(ethylthio)pyrimidin-5-yl]methyl}-6-(3-methylbut-2-en-1-yl)-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): 0.08119094
• LogD (pH = 7.4): 2.198956
• Log P: 3.3296173
• 摩尔折射率: 105.7574 cm^3
• 极化性: 40.608234 Å^3
• 极化表面积: 32.26 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.24
• LOG S: -3.49
• 极化表面积: 32.26 Å^2
• 可自由旋转的化学键: 6