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

• ChemBase编号: 680960
• 分子式: C22H28N4S
• 平均质量: 380.54952
• 单一同位素质量: 380.20346792
• SMILES: N1(C2Cc3c(C2)cccc3)C[C@@H]2N(Cc3cnc(nc3)SC)C[C@H](C1)CC2
• Canonical SMILES: CSc1ncc(cn1)CN1C[C@H]2CC[C@@H]1CN(C2)C1Cc2c(C1)cccc2
• InChI: InChI=1S/C22H28N4S/c1-27-22-23-10-17(11-24-22)14-25-12-16-6-7-20(25)15-26(13-16)21-8-18-4-2-3-5-19(18)9-21/h2-5,10-11,16,20-21H,6-9,12-15H2,1H3/t16-,20-/m1/s1
• InChIKey: LDIDZSGDJMIZLB-OXQOHEQNSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-3-(2,3-dihydro-1H-inden-2-yl)-6-{[2-(methylsulfanyl)pyrimidin-5-yl]methyl}-3,6-diazabicyclo[3.2.2]nonane
• IUPAC传统名: (1S,5R)-3-(2,3-dihydro-1H-inden-2-yl)-6-{[2-(methylsulfanyl)pyrimidin-5-yl]methyl}-3,6-diazabicyclo[3.2.2]nonane
• 别名: (1S*,5R*)-3-(2,3-dihydro-1H-inden-2-yl)-6-{[2-(methylthio)pyrimidin-5-yl]methyl}-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): 0.35579628
• LogD (pH = 7.4): 1.3393233
• Log P: 3.828131
• 摩尔折射率: 114.1888 cm^3
• 极化性: 44.03495 Å^3
• 极化表面积: 32.26 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: 4
• 质子供体: 0
• Log P: 3.15
• LOG S: -3.66
• 极化表面积: 32.26 Å^2
• 可自由旋转的化学键: 4