(1S,5R)-3-{[2-(methylsulfanyl)pyrimidin-5-yl]methyl}-3,9-diazabicyclo[3.3.2]decan-10-one

• ChemBase编号: 769201
• 分子式: C14H20N4OS
• 平均质量: 292.3998
• 单一同位素质量: 292.13578228
• SMILES: C1(=O)N[C@@H]2CN(C[C@H]1CCC2)Cc1cnc(nc1)SC
• Canonical SMILES: CSc1ncc(cn1)CN1C[C@@H]2CCC[C@H](C1)C(=O)N2
• InChI: InChI=1S/C14H20N4OS/c1-20-14-15-5-10(6-16-14)7-18-8-11-3-2-4-12(9-18)17-13(11)19/h5-6,11-12H,2-4,7-9H2,1H3,(H,17,19)/t11-,12+/m1/s1
• InChIKey: KQIPCXCEGSLHPM-NEPJUHHUSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-3-{[2-(methylsulfanyl)pyrimidin-5-yl]methyl}-3,9-diazabicyclo[3.3.2]decan-10-one
• IUPAC传统名: (1S,5R)-3-{[2-(methylsulfanyl)pyrimidin-5-yl]methyl}-3,9-diazabicyclo[3.3.2]decan-10-one
• 别名: (1S*,5R*)-3-{[2-(methylthio)pyrimidin-5-yl]methyl}-3,9-diazabicyclo[3.3.2]decan-10-one

理论计算性质

JChem

• Acid pKa: 13.606618
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.6711841
• LogD (pH = 7.4): 0.94726455
• Log P: 1.2766978
• 摩尔折射率: 81.2189 cm^3
• 极化性: 31.30998 Å^3
• 极化表面积: 58.12 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: -0.12
• LOG S: -2.54
• 极化表面积: 58.12 Å^2
• 可自由旋转的化学键: 3