(1R,4S)-N,1,7,7-tetramethyl-N-[(3-methylthiophen-2-yl)methyl]-3-oxo-2-oxabicyclo[2.2.1]heptane-4-carboxamide

• ChemBase编号: 581336
• 分子式: C17H23NO3S
• 平均质量: 321.43442
• 单一同位素质量: 321.1398646
• SMILES: [C@]12(C(=O)O[C@@](C1(C)C)(CC2)C)C(=O)N(Cc1c(ccs1)C)C
• Canonical SMILES: CN(C(=O)[C@@]12CC[C@](C2(C)C)(OC1=O)C)Cc1sccc1C
• InChI: InChI=1S/C17H23NO3S/c1-11-6-9-22-12(11)10-18(5)13(19)17-8-7-16(4,15(17,2)3)21-14(17)20/h6,9H,7-8,10H2,1-5H3/t16-,17+/m1/s1
• InChIKey: YIWQFJXJXFOCHH-SJORKVTESA-N

名称和登记号

名称

• IUPAC标准名: (1R,4S)-N,1,7,7-tetramethyl-N-[(3-methylthiophen-2-yl)methyl]-3-oxo-2-oxabicyclo[2.2.1]heptane-4-carboxamide
• IUPAC传统名: (1R,4S)-N,1,7,7-tetramethyl-N-[(3-methylthiophen-2-yl)methyl]-3-oxo-2-oxabicyclo[2.2.1]heptane-4-carboxamide
• 别名: (1R,4S)-N,1,7,7-tetramethyl-N-[(3-methyl-2-thienyl)methyl]-3-oxo-2-oxabicyclo[2.2.1]heptane-4-carboxamide

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 3.285783
• LogD (pH = 7.4): 3.285783
• Log P: 3.285783
• 摩尔折射率: 85.3076 cm^3
• 极化性: 33.381268 Å^3
• 极化表面积: 46.61 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.02
• LOG S: -3.27
• 极化表面积: 46.61 Å^2
• 可自由旋转的化学键: 3