N,N-dimethyl-2-[(1S,5R)-7-oxo-6-(pyridin-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]acetamide

• ChemBase编号: 744852
• 分子式: C17H24N4O2
• 平均质量: 316.39806
• 单一同位素质量: 316.18992603
• SMILES: N1(C(=O)[C@@H]2CN(CC(=O)N(C)C)C[C@H]1CC2)Cc1ncccc1
• Canonical SMILES: O=C(N(C)C)CN1C[C@H]2CC[C@@H](C1)C(=O)N2Cc1ccccn1
• InChI: InChI=1S/C17H24N4O2/c1-19(2)16(22)12-20-9-13-6-7-15(11-20)21(17(13)23)10-14-5-3-4-8-18-14/h3-5,8,13,15H,6-7,9-12H2,1-2H3/t13-,15+/m0/s1
• InChIKey: CRTKJFNEIOIGSK-DZGCQCFKSA-N

名称和登记号

名称

• IUPAC标准名: N,N-dimethyl-2-[(1S,5R)-7-oxo-6-(pyridin-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]acetamide
• IUPAC传统名: N,N-dimethyl-2-[(1S,5R)-7-oxo-6-(pyridin-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]acetamide
• 别名: N,N-dimethyl-2-[(1S*,5R*)-7-oxo-6-(2-pyridinylmethyl)-3,6-diazabicyclo[3.2.2]non-3-yl]acetamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.7256119
• LogD (pH = 7.4): -0.4543987
• Log P: -0.34549537
• 摩尔折射率: 87.1665 cm^3
• 极化性: 34.019535 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

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: -0.24
• LOG S: -1.31
• 极化表面积: 56.75 Å^2
• 可自由旋转的化学键: 4