2-[(4-chlorophenyl)sulfanyl]-1-[(1R,6S)-9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl]ethan-1-one

• ChemBase编号: 541031
• 分子式: C16H21ClN2OS
• 平均质量: 324.86874
• 单一同位素质量: 324.10631198
• SMILES: N1(C(=O)CSc2ccc(Cl)cc2)C[C@@H]2N([C@H](CC1)CC2)C
• Canonical SMILES: CN1[C@H]2CC[C@@H]1CN(CC2)C(=O)CSc1ccc(cc1)Cl
• InChI: InChI=1S/C16H21ClN2OS/c1-18-13-4-5-14(18)10-19(9-8-13)16(20)11-21-15-6-2-12(17)3-7-15/h2-3,6-7,13-14H,4-5,8-11H2,1H3/t13-,14+/m0/s1
• InChIKey: FASRDYQTIMSHNO-UONOGXRCSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(4-chlorophenyl)sulfanyl]-1-[(1R,6S)-9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl]ethan-1-one
• IUPAC传统名: 2-[(4-chlorophenyl)sulfanyl]-1-[(1R,6S)-9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl]ethanone
• 别名: (1R*,6S*)-3-{[(4-chlorophenyl)thio]acetyl}-9-methyl-3,9-diazabicyclo[4.2.1]nonane

理论计算性质

JChem

• Acid pKa: 18.832008
• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): -0.40894657
• LogD (pH = 7.4): 1.3465065
• Log P: 2.4449775
• 摩尔折射率: 89.2664 cm^3
• 极化性: 34.92822 Å^3
• 极化表面积: 23.55 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 3.64
• LOG S: -4.68
• 极化表面积: 23.55 Å^2
• 可自由旋转的化学键: 3