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

• ChemBase编号: 831513
• 分子式: C18H23N7O2
• 平均质量: 369.42092
• 单一同位素质量: 369.19132301
• SMILES: N1(C(=O)c2cc(n3cnnc3)ncc2)[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)c1ccnc(c1)n1cnnc1)N(C)C
• InChI: InChI=1S/C18H23N7O2/c1-22(2)18(27)23-8-13-3-4-15(10-23)25(9-13)17(26)14-5-6-19-16(7-14)24-11-20-21-12-24/h5-7,11-13,15H,3-4,8-10H2,1-2H3/t13-,15+/m0/s1
• InChIKey: FPGHPYJUXWRAOF-DZGCQCFKSA-N

名称和登记号

名称

• IUPAC标准名: (1R,5R)-N,N-dimethyl-6-[2-(4H-1,2,4-triazol-4-yl)pyridine-4-carbonyl]-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide
• IUPAC传统名: (1R,5R)-N,N-dimethyl-6-[2-(1,2,4-triazol-4-yl)pyridine-4-carbonyl]-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide
• 别名: (1R*,5R*)-N,N-dimethyl-6-[2-(4H-1,2,4-triazol-4-yl)isonicotinoyl]-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): -0.79166555
• LogD (pH = 7.4): -0.79136103
• Log P: -0.79135716
• 摩尔折射率: 111.8638 cm^3
• 极化性: 37.174026 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: -1.15
• LOG S: -2.22
• 极化表面积: 87.46 Å^2
• 可自由旋转的化学键: 2