(1R,6S)-3-(4-chloro-2-methylbenzoyl)-9-methyl-3,9-diazabicyclo[4.2.1]nonane

• ChemBase编号: 402438
• 分子式: C16H21ClN2O
• 平均质量: 292.80374
• 单一同位素质量: 292.13424098
• SMILES: N1(C(=O)c2c(cc(cc2)Cl)C)C[C@@H]2N([C@H](CC1)CC2)C
• Canonical SMILES: CN1[C@H]2CC[C@@H]1CN(CC2)C(=O)c1ccc(cc1C)Cl
• InChI: InChI=1S/C16H21ClN2O/c1-11-9-12(17)3-6-15(11)16(20)19-8-7-13-4-5-14(10-19)18(13)2/h3,6,9,13-14H,4-5,7-8,10H2,1-2H3/t13-,14+/m0/s1
• InChIKey: OCKHMOVHIQCSOU-UONOGXRCSA-N

名称和登记号

名称

• IUPAC标准名: (1R,6S)-3-(4-chloro-2-methylbenzoyl)-9-methyl-3,9-diazabicyclo[4.2.1]nonane
• IUPAC传统名: (1R,6S)-3-(4-chloro-2-methylbenzoyl)-9-methyl-3,9-diazabicyclo[4.2.1]nonane
• 别名: (1R*,6S*)-3-(4-chloro-2-methylbenzoyl)-9-methyl-3,9-diazabicyclo[4.2.1]nonane

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): -0.22478352
• LogD (pH = 7.4): 1.4714944
• Log P: 2.8211153
• 摩尔折射率: 82.5727 cm^3
• 极化性: 31.594442 Å^3
• 极化表面积: 23.55 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: 0
• Log P: 2.37
• LOG S: -3.36
• 极化表面积: 23.55 Å^2
• 可自由旋转的化学键: 1