(1R,5R)-N,N-dimethyl-6-[2-(pyridin-4-ylsulfanyl)acetyl]-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide

• ChemBase编号: 484324
• 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)CSc3ccncc3)C[C@H](C1)CC2
• Canonical SMILES: O=C(N1C[C@H]2CC[C@@H]1CN(C2)C(=O)N(C)C)CSc1ccncc1
• InChI: InChI=1S/C17H24N4O2S/c1-19(2)17(23)20-9-13-3-4-14(11-20)21(10-13)16(22)12-24-15-5-7-18-8-6-15/h5-8,13-14H,3-4,9-12H2,1-2H3/t13-,14+/m0/s1
• InChIKey: ILCIXVCWHWADTB-UONOGXRCSA-N

名称和登记号

名称

• IUPAC标准名: (1R,5R)-N,N-dimethyl-6-[2-(pyridin-4-ylsulfanyl)acetyl]-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide
• IUPAC传统名: (1R,5R)-N,N-dimethyl-6-[2-(pyridin-4-ylsulfanyl)acetyl]-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide
• 别名: (1R*,5R*)-N,N-dimethyl-6-[(4-pyridinylthio)acetyl]-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide

理论计算性质

JChem

• Acid pKa: 18.797508
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.15318218
• LogD (pH = 7.4): -0.052732717
• Log P: -0.051243875
• 摩尔折射率: 95.1206 cm^3
• 极化性: 36.688976 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: 0.99
• LOG S: -2.59
• 极化表面积: 56.75 Å^2
• 可自由旋转的化学键: 3