(1R,5R)-6-{[2-(ethylsulfanyl)pyrimidin-5-yl]methyl}-3-(pyridine-4-carbonyl)-3,6-diazabicyclo[3.2.2]nonane

• ChemBase编号: 451577
• 分子式: C20H25N5OS
• 平均质量: 383.5104
• 单一同位素质量: 383.17798145
• SMILES: N1(C(=O)c2ccncc2)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)c1ccncc1
• InChI: InChI=1S/C20H25N5OS/c1-2-27-20-22-9-16(10-23-20)13-24-11-15-3-4-18(24)14-25(12-15)19(26)17-5-7-21-8-6-17/h5-10,15,18H,2-4,11-14H2,1H3/t15-,18-/m1/s1
• InChIKey: YJFMDBWRNIYDKC-CRAIPNDOSA-N

名称和登记号

名称

• IUPAC标准名: (1R,5R)-6-{[2-(ethylsulfanyl)pyrimidin-5-yl]methyl}-3-(pyridine-4-carbonyl)-3,6-diazabicyclo[3.2.2]nonane
• IUPAC传统名: (1R,5R)-6-{[2-(ethylsulfanyl)pyrimidin-5-yl]methyl}-3-(pyridine-4-carbonyl)-3,6-diazabicyclo[3.2.2]nonane
• 别名: (1R*,5R*)-6-{[2-(ethylthio)pyrimidin-5-yl]methyl}-3-isonicotinoyl-3,6-diazabicyclo[3.2.2]nonane

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.57981056
• LogD (pH = 7.4): 1.7481216
• Log P: 1.8317674
• 摩尔折射率: 109.424 cm^3
• 极化性: 41.626583 Å^3
• 极化表面积: 62.22 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: 5
• 质子供体: 0
• Log P: 0.69
• LOG S: -2.58
• 极化表面积: 62.22 Å^2
• 可自由旋转的化学键: 5