(1R,3S)-3-amino-N-[3-(2,6-dimethylphenoxy)propyl]-N-methylcyclohexane-1-carboxamide

• ChemBase编号: 851683
• 分子式: C19H30N2O2
• 平均质量: 318.4537
• 单一同位素质量: 318.23072821
• SMILES: C(=O)([C@H]1C[C@@H](N)CCC1)N(CCCOc1c(cccc1C)C)C
• Canonical SMILES: N[C@H]1CCC[C@H](C1)C(=O)N(CCCOc1c(C)cccc1C)C
• InChI: InChI=1S/C19H30N2O2/c1-14-7-4-8-15(2)18(14)23-12-6-11-21(3)19(22)16-9-5-10-17(20)13-16/h4,7-8,16-17H,5-6,9-13,20H2,1-3H3/t16-,17+/m1/s1
• InChIKey: RAPBROGIFIYGAI-SJORKVTESA-N

名称和登记号

名称

• IUPAC标准名: (1R,3S)-3-amino-N-[3-(2,6-dimethylphenoxy)propyl]-N-methylcyclohexane-1-carboxamide
• IUPAC传统名: (1R,3S)-3-amino-N-[3-(2,6-dimethylphenoxy)propyl]-N-methylcyclohexane-1-carboxamide
• 别名: (1R*,3S*)-3-amino-N-[3-(2,6-dimethylphenoxy)propyl]-N-methylcyclohexanecarboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.25670758
• LogD (pH = 7.4): 0.1471471
• Log P: 2.7678177
• 摩尔折射率: 94.2885 cm^3
• 极化性: 36.802837 Å^3
• 极化表面积: 55.56 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.79
• LOG S: -3.9
• 极化表面积: 55.56 Å^2
• 可自由旋转的化学键: 6