(1S,5R)-3-acetyl-N-(5-chloro-2-methylphenyl)-3,6-diazabicyclo[3.2.2]nonane-6-carboxamide

• ChemBase编号: 708724
• 分子式: C17H22ClN3O2
• 平均质量: 335.82848
• 单一同位素质量: 335.14005464
• SMILES: N1(C(=O)Nc2cc(ccc2C)Cl)[C@H]2CN(C(=O)C)C[C@@H](C1)CC2
• Canonical SMILES: Clc1ccc(c(c1)NC(=O)N1C[C@H]2CC[C@@H]1CN(C2)C(=O)C)C
• InChI: InChI=1S/C17H22ClN3O2/c1-11-3-5-14(18)7-16(11)19-17(23)21-9-13-4-6-15(21)10-20(8-13)12(2)22/h3,5,7,13,15H,4,6,8-10H2,1-2H3,(H,19,23)/t13-,15+/m0/s1
• InChIKey: QULAEIBAVRCMRA-DZGCQCFKSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.214814
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.0863287
• LogD (pH = 7.4): 2.0863283
• Log P: 2.086329
• 摩尔折射率: 91.3798 cm^3
• 极化性: 34.487144 Å^3
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 2.49
• LOG S: -3.77
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 1