(1R,5R)-6-({5-[(4-methyl-4H-1,2,4-triazol-3-yl)sulfanyl]furan-2-yl}methyl)-3-(pyrimidin-2-yl)-3,6-diazabicyclo[3.2.2]nonane

• ChemBase编号: 776327
• 分子式: C19H23N7OS
• 平均质量: 397.49722
• 单一同位素质量: 397.16847939
• SMILES: c1(n(cnn1)C)Sc1oc(CN2[C@H]3CN(c4ncccn4)C[C@@H](C2)CC3)cc1
• Canonical SMILES: Cn1cnnc1Sc1ccc(o1)CN1C[C@H]2CC[C@@H]1CN(C2)c1ncccn1
• InChI: InChI=1S/C19H23N7OS/c1-24-13-22-23-19(24)28-17-6-5-16(27-17)12-25-9-14-3-4-15(25)11-26(10-14)18-20-7-2-8-21-18/h2,5-8,13-15H,3-4,9-12H2,1H3/t14-,15-/m1/s1
• InChIKey: IZGKVPBMNXOXHA-HUUCEWRRSA-N

名称和登记号

名称

• IUPAC标准名: (1R,5R)-6-({5-[(4-methyl-4H-1,2,4-triazol-3-yl)sulfanyl]furan-2-yl}methyl)-3-(pyrimidin-2-yl)-3,6-diazabicyclo[3.2.2]nonane
• IUPAC传统名: (1R,5R)-6-({5-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]furan-2-yl}methyl)-3-(pyrimidin-2-yl)-3,6-diazabicyclo[3.2.2]nonane
• 别名: (1R*,5R*)-6-({5-[(4-methyl-4H-1,2,4-triazol-3-yl)thio]-2-furyl}methyl)-3-pyrimidin-2-yl-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): -0.025677407
• LogD (pH = 7.4): 1.67677
• Log P: 2.1455357
• 摩尔折射率: 111.4503 cm^3
• 极化性: 41.32247 Å^3
• 极化表面积: 76.11 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: 2.67
• LOG S: -3.37
• 极化表面积: 76.11 Å^2
• 可自由旋转的化学键: 5