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

• ChemBase编号: 485895
• 分子式: C18H30N2O3
• 平均质量: 322.4424
• 单一同位素质量: 322.22564283
• SMILES: C(=O)([C@@H]1[C@H](C(=O)NCC=C)CCCC1)NCC1(O)CCCCC1
• Canonical SMILES: C=CCNC(=O)[C@@H]1CCCC[C@@H]1C(=O)NCC1(O)CCCCC1
• InChI: InChI=1S/C18H30N2O3/c1-2-12-19-16(21)14-8-4-5-9-15(14)17(22)20-13-18(23)10-6-3-7-11-18/h2,14-15,23H,1,3-13H2,(H,19,21)(H,20,22)/t14-,15+/m1/s1
• InChIKey: UYQZHKLGCHXFKT-CABCVRRESA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.367468
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 1.7105544
• LogD (pH = 7.4): 1.710555
• Log P: 1.710555
• 摩尔折射率: 89.8824 cm^3
• 极化性: 35.227203 Å^3
• 极化表面积: 78.43 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: 3
• Log P: 2.43
• LOG S: -3.63
• 极化表面积: 78.43 Å^2
• 可自由旋转的化学键: 6