(1R,5R)-N,N-dimethyl-6-[3-(pyridin-4-yl)-1H-pyrazole-5-carbonyl]-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide

• ChemBase编号: 416844
• 分子式: C19H24N6O2
• 平均质量: 368.43286
• 单一同位素质量: 368.19607404
• SMILES: c1(C(=O)N2[C@H]3CN(C(=O)N(C)C)C[C@@H](C2)CC3)cc(n[nH]1)c1ccncc1
• Canonical SMILES: O=C(N1C[C@@H]2CC[C@H](C1)N(C2)C(=O)c1[nH]nc(c1)c1ccncc1)N(C)C
• InChI: InChI=1S/C19H24N6O2/c1-23(2)19(27)24-10-13-3-4-15(12-24)25(11-13)18(26)17-9-16(21-22-17)14-5-7-20-8-6-14/h5-9,13,15H,3-4,10-12H2,1-2H3,(H,21,22)/t13-,15+/m0/s1
• InChIKey: ZGPGJOAMFFEVNQ-DZGCQCFKSA-N

名称和登记号

名称

• IUPAC标准名: (1R,5R)-N,N-dimethyl-6-[3-(pyridin-4-yl)-1H-pyrazole-5-carbonyl]-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide
• IUPAC传统名: (1R,5R)-N,N-dimethyl-6-[5-(pyridin-4-yl)-2H-pyrazole-3-carbonyl]-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide
• 别名: (1R*,5R*)-N,N-dimethyl-6-{[3-(4-pyridinyl)-1H-pyrazol-5-yl]carbonyl}-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide

理论计算性质

JChem

• Acid pKa: 9.304786
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.059764765
• LogD (pH = 7.4): 0.063377835
• Log P: 0.06873328
• 摩尔折射率: 101.7148 cm^3
• 极化性: 39.338413 Å^3
• 极化表面积: 85.43 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: 4
• 质子供体: 1
• Log P: -0.58
• LOG S: -2.7
• 极化表面积: 85.43 Å^2
• 可自由旋转的化学键: 2