(1R,5R)-N,N-dimethyl-6-[2-(pyridin-2-ylsulfanyl)acetyl]-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide

• ChemBase编号: 405682
• 分子式: C17H24N4O2S
• 平均质量: 348.46306
• 单一同位素质量: 348.16199703
• SMILES: N1(C(=O)N(C)C)C[C@@H]2N(C(=O)CSc3ncccc3)C[C@H](C1)CC2
• Canonical SMILES: O=C(N1C[C@H]2CC[C@@H]1CN(C2)C(=O)N(C)C)CSc1ccccn1
• InChI: InChI=1S/C17H24N4O2S/c1-19(2)17(23)20-9-13-6-7-14(11-20)21(10-13)16(22)12-24-15-5-3-4-8-18-15/h3-5,8,13-14H,6-7,9-12H2,1-2H3/t13-,14+/m0/s1
• InChIKey: VJCCDPXCUKNYCC-UONOGXRCSA-N

名称和登记号

名称

• IUPAC标准名: (1R,5R)-N,N-dimethyl-6-[2-(pyridin-2-ylsulfanyl)acetyl]-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide
• IUPAC传统名: (1R,5R)-N,N-dimethyl-6-[2-(pyridin-2-ylsulfanyl)acetyl]-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide
• 别名: (1R*,5R*)-N,N-dimethyl-6-[(2-pyridinylthio)acetyl]-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide

理论计算性质

JChem

• Acid pKa: 18.741024
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.54036593
• LogD (pH = 7.4): 0.54317766
• Log P: 0.54321367
• 摩尔折射率: 95.4341 cm^3
• 极化性: 36.704414 Å^3
• 极化表面积: 56.75 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 1.49
• LOG S: -3.01
• 极化表面积: 56.75 Å^2
• 可自由旋转的化学键: 3