(1R,5R)-N,N-dimethyl-6-[6-(4H-1,2,4-triazol-4-yl)pyridine-3-carbonyl]-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide

• ChemBase编号: 772151
• 分子式: C18H23N7O2
• 平均质量: 369.42092
• 单一同位素质量: 369.19132301
• SMILES: N1(C(=O)c2cnc(n3cnnc3)cc2)[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)c1ccc(nc1)n1cnnc1)N(C)C
• InChI: InChI=1S/C18H23N7O2/c1-22(2)18(27)23-8-13-3-5-15(10-23)25(9-13)17(26)14-4-6-16(19-7-14)24-11-20-21-12-24/h4,6-7,11-13,15H,3,5,8-10H2,1-2H3/t13-,15+/m0/s1
• InChIKey: RZKLFRYXXKCANO-DZGCQCFKSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.79176563
• LogD (pH = 7.4): -0.7913623
• Log P: -0.79135716
• 摩尔折射率: 111.8638 cm^3
• 极化性: 37.17386 Å^3
• 极化表面积: 87.46 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: 5
• 质子供体: 0
• Log P: -1.06
• LOG S: -2.3
• 极化表面积: 87.46 Å^2
• 可自由旋转的化学键: 2