(1S,2R)-N2-tert-butyl-N1-methyl-N1-[(3-methylthiophen-2-yl)methyl]cyclohexane-1,2-dicarboxamide

• ChemBase编号: 318254
• 分子式: C19H30N2O2S
• 平均质量: 350.5187
• 单一同位素质量: 350.20279921
• SMILES: C(=O)([C@@H]1[C@H](C(=O)NC(C)(C)C)CCCC1)N(Cc1c(ccs1)C)C
• Canonical SMILES: O=C([C@@H]1CCCC[C@@H]1C(=O)N(Cc1sccc1C)C)NC(C)(C)C
• InChI: InChI=1S/C19H30N2O2S/c1-13-10-11-24-16(13)12-21(5)18(23)15-9-7-6-8-14(15)17(22)20-19(2,3)4/h10-11,14-15H,6-9,12H2,1-5H3,(H,20,22)/t14-,15+/m1/s1
• InChIKey: JYGUUVHQKKIZIF-CABCVRRESA-N

名称和登记号

名称

• IUPAC标准名: (1S,2R)-N2-tert-butyl-N1-methyl-N1-[(3-methylthiophen-2-yl)methyl]cyclohexane-1,2-dicarboxamide
• IUPAC传统名: (1S,2R)-N2-tert-butyl-N1-methyl-N1-[(3-methylthiophen-2-yl)methyl]cyclohexane-1,2-dicarboxamide
• 别名: (1S*,2R*)-N'-(tert-butyl)-N-methyl-N-[(3-methyl-2-thienyl)methyl]cyclohexane-1,2-dicarboxamide

理论计算性质

JChem

• Acid pKa: 15.74854
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.374779
• LogD (pH = 7.4): 3.3747795
• Log P: 3.3747795
• 摩尔折射率: 98.7696 cm^3
• 极化性: 38.210136 Å^3
• 极化表面积: 49.41 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 3.41
• LOG S: -4.67
• 极化表面积: 49.41 Å^2
• 可自由旋转的化学键: 5