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

• ChemBase编号: 857918
• 分子式: C19H24N6OS
• 平均质量: 384.49846
• 单一同位素质量: 384.17323042
• SMILES: N1(C(=O)c2nccnc2)C[C@@H]2N(Cc3cnc(nc3)SCC)C[C@H](C1)CC2
• Canonical SMILES: CCSc1ncc(cn1)CN1C[C@H]2CC[C@@H]1CN(C2)C(=O)c1cnccn1
• InChI: InChI=1S/C19H24N6OS/c1-2-27-19-22-7-15(8-23-19)12-24-10-14-3-4-16(24)13-25(11-14)18(26)17-9-20-5-6-21-17/h5-9,14,16H,2-4,10-13H2,1H3/t14-,16-/m1/s1
• InChIKey: WDAUJJWUMVTSHN-GDBMZVCRSA-N

名称和登记号

名称

• IUPAC标准名: (1R,5R)-6-{[2-(ethylsulfanyl)pyrimidin-5-yl]methyl}-3-(pyrazine-2-carbonyl)-3,6-diazabicyclo[3.2.2]nonane
• IUPAC传统名: (1R,5R)-6-{[2-(ethylsulfanyl)pyrimidin-5-yl]methyl}-3-(pyrazine-2-carbonyl)-3,6-diazabicyclo[3.2.2]nonane
• 别名: (1R*,5R*)-6-{[2-(ethylthio)pyrimidin-5-yl]methyl}-3-(pyrazin-2-ylcarbonyl)-3,6-diazabicyclo[3.2.2]nonane

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -0.119673915
• LogD (pH = 7.4): 0.9378123
• Log P: 0.99994534
• 摩尔折射率: 106.8951 cm^3
• 极化性: 40.750618 Å^3
• 极化表面积: 75.11 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: 6
• 质子供体: 0
• Log P: 0.39
• LOG S: -2.34
• 极化表面积: 75.11 Å^2
• 可自由旋转的化学键: 5