(1R,5R)-N-(2-methoxyphenyl)-6-methyl-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide

• ChemBase编号: 354995
• 分子式: C16H23N3O2
• 平均质量: 289.37272
• 单一同位素质量: 289.17902699
• SMILES: N1(C(=O)Nc2c(OC)cccc2)C[C@@H]2N(C[C@H](C1)CC2)C
• Canonical SMILES: COc1ccccc1NC(=O)N1C[C@@H]2CC[C@H](C1)N(C2)C
• InChI: InChI=1S/C16H23N3O2/c1-18-9-12-7-8-13(18)11-19(10-12)16(20)17-14-5-3-4-6-15(14)21-2/h3-6,12-13H,7-11H2,1-2H3,(H,17,20)/t12-,13-/m1/s1
• InChIKey: YDCWVWHOBIWICX-CHWSQXEVSA-N

名称和登记号

名称

• IUPAC标准名: (1R,5R)-N-(2-methoxyphenyl)-6-methyl-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide
• IUPAC传统名: (1R,5R)-N-(2-methoxyphenyl)-6-methyl-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide
• 别名: (1R*,5R*)-N-(2-methoxyphenyl)-6-methyl-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide

理论计算性质

JChem

• Acid pKa: 11.877659
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.2611538
• LogD (pH = 7.4): 0.4958126
• Log P: 1.5842973
• 摩尔折射率: 83.7258 cm^3
• 极化性: 31.821854 Å^3
• 极化表面积: 44.81 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: 3
• 质子供体: 1
• Log P: 1.5
• LOG S: -2.59
• 极化表面积: 44.81 Å^2
• 可自由旋转的化学键: 2