(1S,5R)-6-[2-(methylsulfanyl)pyridine-3-carbonyl]-3-(pyridin-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane

• ChemBase编号: 503864
• 分子式: C20H24N4OS
• 平均质量: 368.49576
• 单一同位素质量: 368.16708241
• SMILES: N1(C(=O)c2c(nccc2)SC)[C@H]2CN(C[C@@H](C1)CC2)Cc1ncccc1
• Canonical SMILES: CSc1ncccc1C(=O)N1C[C@H]2CC[C@@H]1CN(C2)Cc1ccccn1
• InChI: InChI=1S/C20H24N4OS/c1-26-19-18(6-4-10-22-19)20(25)24-12-15-7-8-17(24)14-23(11-15)13-16-5-2-3-9-21-16/h2-6,9-10,15,17H,7-8,11-14H2,1H3/t15-,17+/m0/s1
• InChIKey: GGQKHNZSFIVEKL-DOTOQJQBSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-6-[2-(methylsulfanyl)pyridine-3-carbonyl]-3-(pyridin-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane
• IUPAC传统名: (1S,5R)-6-[2-(methylsulfanyl)pyridine-3-carbonyl]-3-(pyridin-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane
• 别名: (1S*,5R*)-6-{[2-(methylthio)-3-pyridinyl]carbonyl}-3-(2-pyridinylmethyl)-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): 0.9067761
• LogD (pH = 7.4): 2.1717346
• Log P: 2.2817187
• 摩尔折射率: 105.6503 cm^3
• 极化性: 40.662926 Å^3
• 极化表面积: 49.33 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.15
• LOG S: -1.57
• 极化表面积: 49.33 Å^2
• 可自由旋转的化学键: 4