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

• ChemBase编号: 418565
• 分子式: C20H26N4S
• 平均质量: 354.51224
• 单一同位素质量: 354.18781785
• SMILES: N1(C[C@@H]2N(C[C@H](C1)CC2)C)Cc1cnc(nc1)SCc1ccccc1
• Canonical SMILES: CN1C[C@H]2CC[C@@H]1CN(C2)Cc1cnc(nc1)SCc1ccccc1
• InChI: InChI=1S/C20H26N4S/c1-23-11-17-7-8-19(23)14-24(12-17)13-18-9-21-20(22-10-18)25-15-16-5-3-2-4-6-16/h2-6,9-10,17,19H,7-8,11-15H2,1H3/t17-,19-/m1/s1
• InChIKey: IJRJOXJQLUIDGX-IEBWSBKVSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-3-{[2-(benzylsulfanyl)pyrimidin-5-yl]methyl}-6-methyl-3,6-diazabicyclo[3.2.2]nonane
• IUPAC传统名: (1S,5R)-3-{[2-(benzylsulfanyl)pyrimidin-5-yl]methyl}-6-methyl-3,6-diazabicyclo[3.2.2]nonane
• 别名: (1S*,5R*)-3-{[2-(benzylthio)-5-pyrimidinyl]methyl}-6-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): -0.5325062
• LogD (pH = 7.4): 1.3770092
• Log P: 3.3360362
• 摩尔折射率: 106.5032 cm^3
• 极化性: 41.24 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: 2.66
• LOG S: -3.05
• 极化表面积: 32.26 Å^2
• 可自由旋转的化学键: 5