(1S,5R)-3-[(4-fluorophenyl)methyl]-6-{[2-(methylsulfanyl)pyrimidin-5-yl]methyl}-3,6-diazabicyclo[3.2.2]nonane

• ChemBase编号: 530328
• 分子式: C20H25FN4S
• 平均质量: 372.5027032
• 单一同位素质量: 372.17839604
• SMILES: N1([C@H]2CN(C[C@@H](C1)CC2)Cc1ccc(F)cc1)Cc1cnc(nc1)SC
• Canonical SMILES: CSc1ncc(cn1)CN1C[C@H]2CC[C@@H]1CN(C2)Cc1ccc(cc1)F
• InChI: InChI=1S/C20H25FN4S/c1-26-20-22-8-17(9-23-20)13-25-12-16-4-7-19(25)14-24(11-16)10-15-2-5-18(21)6-3-15/h2-3,5-6,8-9,16,19H,4,7,10-14H2,1H3/t16-,19+/m0/s1
• InChIKey: BIHWQXIMBMLELX-QFBILLFUSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-3-[(4-fluorophenyl)methyl]-6-{[2-(methylsulfanyl)pyrimidin-5-yl]methyl}-3,6-diazabicyclo[3.2.2]nonane
• IUPAC传统名: (1S,5R)-3-[(4-fluorophenyl)methyl]-6-{[2-(methylsulfanyl)pyrimidin-5-yl]methyl}-3,6-diazabicyclo[3.2.2]nonane
• 别名: (1S*,5R*)-3-(4-fluorobenzyl)-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): 0.6338135
• LogD (pH = 7.4): 2.6489196
• Log P: 3.5825162
• 摩尔折射率: 106.6704 cm^3
• 极化性: 40.86285 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: 2.41
• LOG S: -2.97
• 极化表面积: 32.26 Å^2
• 可自由旋转的化学键: 5