(1R,5R)-N,N-dimethyl-6-[2-oxo-6-(propan-2-yl)-1,2-dihydropyridine-3-carbonyl]-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide

• ChemBase编号: 333025
• 分子式: C19H28N4O3
• 平均质量: 360.45062
• 单一同位素质量: 360.21614078
• SMILES: c1(C(=O)N2[C@H]3CN(C(=O)N(C)C)C[C@@H](C2)CC3)c(=O)[nH]c(cc1)C(C)C
• Canonical SMILES: O=C(N1C[C@@H]2CC[C@H](C1)N(C2)C(=O)c1ccc([nH]c1=O)C(C)C)N(C)C
• InChI: InChI=1S/C19H28N4O3/c1-12(2)16-8-7-15(17(24)20-16)18(25)23-10-13-5-6-14(23)11-22(9-13)19(26)21(3)4/h7-8,12-14H,5-6,9-11H2,1-4H3,(H,20,24)/t13-,14+/m0/s1
• InChIKey: QJWAWYANWXERJR-UONOGXRCSA-N

名称和登记号

名称

• IUPAC标准名: (1R,5R)-N,N-dimethyl-6-[2-oxo-6-(propan-2-yl)-1,2-dihydropyridine-3-carbonyl]-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide
• IUPAC传统名: (1R,5R)-6-(6-isopropyl-2-oxo-1H-pyridine-3-carbonyl)-N,N-dimethyl-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide
• 别名: (1R*,5R*)-6-[(6-isopropyl-2-oxo-1,2-dihydro-3-pyridinyl)carbonyl]-N,N-dimethyl-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide

理论计算性质

JChem

• Acid pKa: 10.693616
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.09198538
• LogD (pH = 7.4): 0.09179345
• Log P: 0.0919891
• 摩尔折射率: 101.1627 cm^3
• 极化性: 37.847595 Å^3
• 极化表面积: 72.96 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: 1
• Log P: 0.56
• LOG S: -2.31
• 极化表面积: 76.72 Å^2
• 可自由旋转的化学键: 2