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

• ChemBase编号: 487492
• 分子式: C16H20ClN3O3
• 平均质量: 337.8013
• 单一同位素质量: 337.1193192
• SMILES: C1(=O)N([C@H]2CN(C(=O)Nc3cc(c(cc3)OC)Cl)C[C@@H]1CC2)C
• Canonical SMILES: COc1ccc(cc1Cl)NC(=O)N1C[C@@H]2CC[C@H](C1)N(C2=O)C
• InChI: InChI=1S/C16H20ClN3O3/c1-19-12-5-3-10(15(19)21)8-20(9-12)16(22)18-11-4-6-14(23-2)13(17)7-11/h4,6-7,10,12H,3,5,8-9H2,1-2H3,(H,18,22)/t10-,12+/m0/s1
• InChIKey: IOYXJHSHFAYYRD-CMPLNLGQSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.680189
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.5288059
• LogD (pH = 7.4): 1.5288057
• Log P: 1.528806
• 摩尔折射率: 88.2038 cm^3
• 极化性: 33.46398 Å^3
• 极化表面积: 61.88 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: 1.44
• LOG S: -2.89
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 2