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

• ChemBase编号: 502089
• 分子式: C18H26N4O2S
• 平均质量: 362.48964
• 单一同位素质量: 362.17764709
• SMILES: N1(C(=O)c2c(nccc2)SC)[C@H]2CN(CC(=O)N(C)C)C[C@@H](C1)CC2
• Canonical SMILES: CSc1ncccc1C(=O)N1C[C@H]2CC[C@@H]1CN(C2)CC(=O)N(C)C
• InChI: InChI=1S/C18H26N4O2S/c1-20(2)16(23)12-21-9-13-6-7-14(11-21)22(10-13)18(24)15-5-4-8-19-17(15)25-3/h4-5,8,13-14H,6-7,9-12H2,1-3H3/t13-,14+/m0/s1
• InChIKey: XOKUMQOASHUEGO-UONOGXRCSA-N

名称和登记号

名称

• IUPAC标准名: N,N-dimethyl-2-[(1S,5R)-6-[2-(methylsulfanyl)pyridine-3-carbonyl]-3,6-diazabicyclo[3.2.2]nonan-3-yl]acetamide
• IUPAC传统名: N,N-dimethyl-2-[(1S,5R)-6-[2-(methylsulfanyl)pyridine-3-carbonyl]-3,6-diazabicyclo[3.2.2]nonan-3-yl]acetamide
• 别名: N,N-dimethyl-2-((1S*,5R*)-6-{[2-(methylthio)pyridin-3-yl]carbonyl}-3,6-diazabicyclo[3.2.2]non-3-yl)acetamide

理论计算性质

JChem

• 摩尔折射率: 101.417 cm^3
• 极化性: 38.71493 Å^3
• 极化表面积: 56.75 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.6973048
• LogD (pH = 7.4): 0.66642076
• Log P: 0.81183904

Provided by Chembridge

• 极化表面积: 56.75 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 4
• 质子供体: 0
• Log P: 0.51
• LOG S: -2.28