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

• ChemBase编号: 625639
• 分子式: C16H23N3O4
• 平均质量: 321.37152
• 单一同位素质量: 321.16885623
• SMILES: N1(C(=O)c2oc(cc2)OC)[C@H]2CN(C(=O)N(C)C)C[C@@H](C1)CC2
• Canonical SMILES: COc1ccc(o1)C(=O)N1C[C@H]2CC[C@@H]1CN(C2)C(=O)N(C)C
• InChI: InChI=1S/C16H23N3O4/c1-17(2)16(21)18-8-11-4-5-12(10-18)19(9-11)15(20)13-6-7-14(22-3)23-13/h6-7,11-12H,4-5,8-10H2,1-3H3/t11-,12+/m0/s1
• InChIKey: WTZISSZXMVWYBI-NWDGAFQWSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.021010846
• LogD (pH = 7.4): 0.021011287
• Log P: 0.021011293
• 摩尔折射率: 83.65 cm^3
• 极化性: 31.950163 Å^3
• 极化表面积: 66.23 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: 0
• Log P: 1.69
• LOG S: -2.99
• 极化表面积: 66.23 Å^2
• 可自由旋转的化学键: 2