N-{4-chloro-3-[(1R,6S)-9-methyl-3,9-diazabicyclo[4.2.1]nonane-3-carbonyl]phenyl}acetamide

• ChemBase编号: 592317
• 分子式: C17H22ClN3O2
• 平均质量: 335.82848
• 单一同位素质量: 335.14005464
• SMILES: C(=O)(c1c(ccc(c1)NC(=O)C)Cl)N1C[C@@H]2N([C@H](CC1)CC2)C
• Canonical SMILES: CC(=O)Nc1ccc(c(c1)C(=O)N1CC[C@H]2N([C@@H](C1)CC2)C)Cl
• InChI: InChI=1S/C17H22ClN3O2/c1-11(22)19-12-3-6-16(18)15(9-12)17(23)21-8-7-13-4-5-14(10-21)20(13)2/h3,6,9,13-14H,4-5,7-8,10H2,1-2H3,(H,19,22)/t13-,14+/m0/s1
• InChIKey: GYGHZSLCYCNPEM-UONOGXRCSA-N

名称和登记号

名称

• IUPAC标准名: N-{4-chloro-3-[(1R,6S)-9-methyl-3,9-diazabicyclo[4.2.1]nonane-3-carbonyl]phenyl}acetamide
• IUPAC传统名: N-{4-chloro-3-[(1R,6S)-9-methyl-3,9-diazabicyclo[4.2.1]nonane-3-carbonyl]phenyl}acetamide
• 别名: N-(4-chloro-3-{[(1R*,6S*)-9-methyl-3,9-diazabicyclo[4.2.1]non-3-yl]carbonyl}phenyl)acetamide

理论计算性质

JChem

• Acid pKa: 14.009242
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.4196403
• LogD (pH = 7.4): 0.30804628
• Log P: 1.5454042
• 摩尔折射率: 92.3945 cm^3
• 极化性: 34.74675 Å^3
• 极化表面积: 52.65 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: 1.84
• LOG S: -3.22
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 2