(1R,5R)-6-(3-hydroxypyridine-2-carbonyl)-N,N-dimethyl-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide

• ChemBase编号: 820737
• 分子式: C16H22N4O3
• 平均质量: 318.37088
• 单一同位素质量: 318.16919058
• SMILES: N1(C(=O)c2ncccc2O)[C@H]2CN(C(=O)N(C)C)C[C@@H](C1)CC2
• Canonical SMILES: O=C(N1C[C@@H]2CC[C@H](C1)N(C2)C(=O)c1ncccc1O)N(C)C
• InChI: InChI=1S/C16H22N4O3/c1-18(2)16(23)19-8-11-5-6-12(10-19)20(9-11)15(22)14-13(21)4-3-7-17-14/h3-4,7,11-12,21H,5-6,8-10H2,1-2H3/t11-,12+/m0/s1
• InChIKey: NMRABYJONYENAL-NWDGAFQWSA-N

名称和登记号

名称

• IUPAC标准名: (1R,5R)-6-(3-hydroxypyridine-2-carbonyl)-N,N-dimethyl-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide
• IUPAC传统名: (1R,5R)-6-(3-hydroxypyridine-2-carbonyl)-N,N-dimethyl-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide
• 别名: (1R*,5R*)-6-[(3-hydroxy-2-pyridinyl)carbonyl]-N,N-dimethyl-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide

理论计算性质

JChem

• Acid pKa: 7.518936
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.5396648
• LogD (pH = 7.4): 0.3054134
• Log P: 0.5437575
• 摩尔折射率: 84.9946 cm^3
• 极化性: 32.238876 Å^3
• 极化表面积: 76.98 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: 4
• 质子供体: 1
• Log P: 0.77
• LOG S: -2.18
• 极化表面积: 76.98 Å^2
• 可自由旋转的化学键: 1