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

• ChemBase编号: 443700
• 分子式: C18H24ClN3O3
• 平均质量: 365.85446
• 单一同位素质量: 365.15061932
• SMILES: C1(=O)N([C@H]2CN(C(=O)Nc3cc(ccc3OC)Cl)C[C@@H]1CC2)CCC
• Canonical SMILES: CCCN1[C@@H]2CC[C@H](C1=O)CN(C2)C(=O)Nc1cc(Cl)ccc1OC
• InChI: InChI=1S/C18H24ClN3O3/c1-3-8-22-14-6-4-12(17(22)23)10-21(11-14)18(24)20-15-9-13(19)5-7-16(15)25-2/h5,7,9,12,14H,3-4,6,8,10-11H2,1-2H3,(H,20,24)/t12-,14+/m0/s1
• InChIKey: AVSYMJNIGNBGFP-GXTWGEPZSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.695393
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.4081357
• LogD (pH = 7.4): 2.4081154
• Log P: 2.4081364
• 摩尔折射率: 97.4764 cm^3
• 极化性: 37.101833 Å^3
• 极化表面积: 61.88 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: 3
• 质子供体: 1
• Log P: 2.7
• LOG S: -4.17
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 4