1-[(1S,5R)-6-[2-(methylsulfanyl)pyridine-3-carbonyl]-3,6-diazabicyclo[3.2.2]nonan-3-yl]ethan-1-one

• ChemBase编号: 583826
• 分子式: C16H21N3O2S
• 平均质量: 319.42184
• 单一同位素质量: 319.13544793
• SMILES: N1(C(=O)c2c(nccc2)SC)[C@H]2CN(C(=O)C)C[C@@H](C1)CC2
• Canonical SMILES: CSc1ncccc1C(=O)N1C[C@H]2CC[C@@H]1CN(C2)C(=O)C
• InChI: InChI=1S/C16H21N3O2S/c1-11(20)18-8-12-5-6-13(10-18)19(9-12)16(21)14-4-3-7-17-15(14)22-2/h3-4,7,12-13H,5-6,8-10H2,1-2H3/t12-,13+/m0/s1
• InChIKey: FWEKTRZXQLFGIK-QWHCGFSZSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(1S,5R)-6-[2-(methylsulfanyl)pyridine-3-carbonyl]-3,6-diazabicyclo[3.2.2]nonan-3-yl]ethan-1-one
• IUPAC传统名: 1-[(1S,5R)-6-[2-(methylsulfanyl)pyridine-3-carbonyl]-3,6-diazabicyclo[3.2.2]nonan-3-yl]ethanone
• 别名: (1S*,5R*)-3-acetyl-6-{[2-(methylthio)-3-pyridinyl]carbonyl}-3,6-diazabicyclo[3.2.2]nonane

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.92006564
• LogD (pH = 7.4): 0.9203371
• Log P: 0.92034054
• 摩尔折射率: 87.988 cm^3
• 极化性: 33.51159 Å^3
• 极化表面积: 53.51 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 0.56
• LOG S: -2.01
• 极化表面积: 53.51 Å^2
• 可自由旋转的化学键: 2