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

• ChemBase编号: 353921
• 分子式: C21H28N4S
• 平均质量: 368.53882
• 单一同位素质量: 368.20346792
• SMILES: N1([C@H]2CN(Cc3cnc(nc3)SCC)C[C@@H](C1)CC2)Cc1ccccc1
• Canonical SMILES: CCSc1ncc(cn1)CN1C[C@@H]2CC[C@H](C1)N(C2)Cc1ccccc1
• InChI: InChI=1S/C21H28N4S/c1-2-26-21-22-10-19(11-23-21)13-24-12-18-8-9-20(16-24)25(15-18)14-17-6-4-3-5-7-17/h3-7,10-11,18,20H,2,8-9,12-16H2,1H3/t18-,20+/m0/s1
• InChIKey: VZNCGFGURDOBIL-AZUAARDMSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-6-benzyl-3-{[2-(ethylsulfanyl)pyrimidin-5-yl]methyl}-3,6-diazabicyclo[3.2.2]nonane
• IUPAC传统名: (1S,5R)-6-benzyl-3-{[2-(ethylsulfanyl)pyrimidin-5-yl]methyl}-3,6-diazabicyclo[3.2.2]nonane
• 别名: (1S*,5R*)-6-benzyl-3-{[2-(ethylthio)-5-pyrimidinyl]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): 0.658735
• LogD (pH = 7.4): 2.7267451
• Log P: 3.6928442
• 摩尔折射率: 111.2518 cm^3
• 极化性: 43.08392 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: 2.89
• LOG S: -3.35
• 极化表面积: 32.26 Å^2
• 可自由旋转的化学键: 6