(1R,2S)-N1-(prop-2-en-1-yl)-N2-[(2,4,6-trimethylphenyl)methyl]cyclohexane-1,2-dicarboxamide

• ChemBase编号: 455755
• 分子式: C21H30N2O2
• 平均质量: 342.4751
• 单一同位素质量: 342.23072821
• SMILES: C(=O)([C@@H]1[C@H](C(=O)NCC=C)CCCC1)NCc1c(cc(cc1C)C)C
• Canonical SMILES: C=CCNC(=O)[C@@H]1CCCC[C@@H]1C(=O)NCc1c(C)cc(cc1C)C
• InChI: InChI=1S/C21H30N2O2/c1-5-10-22-20(24)17-8-6-7-9-18(17)21(25)23-13-19-15(3)11-14(2)12-16(19)4/h5,11-12,17-18H,1,6-10,13H2,2-4H3,(H,22,24)(H,23,25)/t17-,18+/m1/s1
• InChIKey: QDEHPLFSIJFURL-MSOLQXFVSA-N

名称和登记号

名称

• IUPAC标准名: (1R,2S)-N1-(prop-2-en-1-yl)-N2-[(2,4,6-trimethylphenyl)methyl]cyclohexane-1,2-dicarboxamide
• IUPAC传统名: (1R,2S)-N1-(prop-2-en-1-yl)-N2-[(2,4,6-trimethylphenyl)methyl]cyclohexane-1,2-dicarboxamide
• 别名: (1R*,2S*)-N-allyl-N'-(mesitylmethyl)cyclohexane-1,2-dicarboxamide

理论计算性质

JChem

• Acid pKa: 15.605469
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 3.9423547
• LogD (pH = 7.4): 3.942355
• Log P: 3.942355
• 摩尔折射率: 102.4225 cm^3
• 极化性: 39.166134 Å^3
• 极化表面积: 58.2 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: 2
• 质子供体: 2
• Log P: 4.04
• LOG S: -5.15
• 极化表面积: 58.2 Å^2
• 可自由旋转的化学键: 6