(1S,5R)-N-(4-methoxyphenyl)-7-oxo-6-(pyridin-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide

• ChemBase编号: 764072
• 分子式: C21H24N4O3
• 平均质量: 380.44026
• 单一同位素质量: 380.18484065
• SMILES: N1(C(=O)[C@@H]2CN(C(=O)Nc3ccc(cc3)OC)C[C@H]1CC2)Cc1ncccc1
• Canonical SMILES: COc1ccc(cc1)NC(=O)N1C[C@@H]2CC[C@H](C1)N(C2=O)Cc1ccccn1
• InChI: InChI=1S/C21H24N4O3/c1-28-19-9-6-16(7-10-19)23-21(27)24-12-15-5-8-18(14-24)25(20(15)26)13-17-4-2-3-11-22-17/h2-4,6-7,9-11,15,18H,5,8,12-14H2,1H3,(H,23,27)/t15-,18+/m0/s1
• InChIKey: QZGMUPDXLLNBGO-MAUKXSAKSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-N-(4-methoxyphenyl)-7-oxo-6-(pyridin-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide
• IUPAC传统名: (1S,5R)-N-(4-methoxyphenyl)-7-oxo-6-(pyridin-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide
• 别名: (1S*,5R*)-N-(4-methoxyphenyl)-7-oxo-6-(2-pyridinylmethyl)-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide

理论计算性质

JChem

• Acid pKa: 14.029455
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.4953611
• LogD (pH = 7.4): 1.5128064
• Log P: 1.5130339
• 摩尔折射率: 105.3325 cm^3
• 极化性: 40.208527 Å^3
• 极化表面积: 74.77 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.68
• LOG S: -1.25
• 极化表面积: 74.77 Å^2
• 可自由旋转的化学键: 4