(1S,2R)-N1-methyl-N1-(3-phenylpropyl)-N2-(prop-2-en-1-yl)cyclohexane-1,2-dicarboxamide

• ChemBase编号: 747734
• 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)N(CCCc1ccccc1)C
• Canonical SMILES: C=CCNC(=O)[C@@H]1CCCC[C@@H]1C(=O)N(CCCc1ccccc1)C
• InChI: InChI=1S/C21H30N2O2/c1-3-15-22-20(24)18-13-7-8-14-19(18)21(25)23(2)16-9-12-17-10-5-4-6-11-17/h3-6,10-11,18-19H,1,7-9,12-16H2,2H3,(H,22,24)/t18-,19+/m1/s1
• InChIKey: FNSVAUAIQWUZQL-MOPGFXCFSA-N

名称和登记号

名称

• IUPAC标准名: (1S,2R)-N1-methyl-N1-(3-phenylpropyl)-N2-(prop-2-en-1-yl)cyclohexane-1,2-dicarboxamide
• IUPAC传统名: (1S,2R)-N1-methyl-N1-(3-phenylpropyl)-N2-(prop-2-en-1-yl)cyclohexane-1,2-dicarboxamide
• 别名: (1S*,2R*)-N'-allyl-N-methyl-N-(3-phenylpropyl)cyclohexane-1,2-dicarboxamide

理论计算性质

JChem

• Acid pKa: 15.761657
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.358996
• LogD (pH = 7.4): 3.3589969
• Log P: 3.3589969
• 摩尔折射率: 101.5516 cm^3
• 极化性: 39.40266 Å^3
• 极化表面积: 49.41 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 3.61
• LOG S: -4.78
• 极化表面积: 49.41 Å^2
• 可自由旋转的化学键: 8