(1S,4S)-2-(3,5-dichloro-4-methylbenzoyl)-2,5-diazabicyclo[2.2.1]heptane

• ChemBase编号: 732855
• 分子式: C13H14Cl2N2O
• 平均质量: 285.16906
• 单一同位素质量: 284.04831844
• SMILES: N1(C(=O)c2cc(c(c(c2)Cl)C)Cl)[C@H]2C[C@H](NC2)C1
• Canonical SMILES: O=C(N1C[C@@H]2C[C@H]1CN2)c1cc(Cl)c(c(c1)Cl)C
• InChI: InChI=1S/C13H14Cl2N2O/c1-7-11(14)2-8(3-12(7)15)13(18)17-6-9-4-10(17)5-16-9/h2-3,9-10,16H,4-6H2,1H3/t9-,10-/m0/s1
• InChIKey: IIKQBWYZDHDOSM-UWVGGRQHSA-N

名称和登记号

名称

• IUPAC标准名: (1S,4S)-2-(3,5-dichloro-4-methylbenzoyl)-2,5-diazabicyclo[2.2.1]heptane
• IUPAC传统名: (1S,4S)-2-(3,5-dichloro-4-methylbenzoyl)-2,5-diazabicyclo[2.2.1]heptane
• 别名: (1S,4S)-2-(3,5-dichloro-4-methylbenzoyl)-2,5-diazabicyclo[2.2.1]heptane

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): -0.72801626
• LogD (pH = 7.4): 0.24314275
• Log P: 2.4647896
• 摩尔折射率: 72.5728 cm^3
• 极化性: 27.988672 Å^3
• 极化表面积: 32.34 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: 1.78
• LOG S: -2.8
• 极化表面积: 32.34 Å^2
• 可自由旋转的化学键: 1