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

• ChemBase编号: 519750
• 分子式: C16H21ClN4O3
• 平均质量: 352.81594
• 单一同位素质量: 352.13021823
• SMILES: c1(C(=O)N2[C@H]3CN(C(=O)N(C)C)C[C@@H](C2)CC3)cc(c(=O)[nH]c1)Cl
• Canonical SMILES: O=C(N1C[C@@H]2CC[C@H](C1)N(C2)C(=O)c1c[nH]c(=O)c(c1)Cl)N(C)C
• InChI: InChI=1S/C16H21ClN4O3/c1-19(2)16(24)20-7-10-3-4-12(9-20)21(8-10)15(23)11-5-13(17)14(22)18-6-11/h5-6,10,12H,3-4,7-9H2,1-2H3,(H,18,22)/t10-,12+/m0/s1
• InChIKey: UAXBXILQIGHPDM-CMPLNLGQSA-N

名称和登记号

名称

• IUPAC标准名: (1R,5R)-6-(5-chloro-6-oxo-1,6-dihydropyridine-3-carbonyl)-N,N-dimethyl-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide
• IUPAC传统名: (1R,5R)-6-(5-chloro-6-oxo-1H-pyridine-3-carbonyl)-N,N-dimethyl-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide
• 别名: (1R*,5R*)-6-[(5-chloro-6-oxo-1,6-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: 9.242596
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.48905432
• LogD (pH = 7.4): -0.49446705
• Log P: -0.4889824
• 摩尔折射率: 91.0642 cm^3
• 极化性: 34.24739 Å^3
• 极化表面积: 72.96 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: -0.72
• LOG S: -2.47
• 极化表面积: 76.72 Å^2
• 可自由旋转的化学键: 1