(1R,4S)-1,7,7-trimethyl-N-[(5-methylthiophen-2-yl)methyl]-3-oxo-N-(prop-2-en-1-yl)-2-oxabicyclo[2.2.1]heptane-4-carboxamide

• ChemBase编号: 786879
• 分子式: C19H25NO3S
• 平均质量: 347.4717
• 单一同位素质量: 347.15551467
• SMILES: [C@]12(C(=O)O[C@@](C1(C)C)(CC2)C)C(=O)N(Cc1sc(cc1)C)CC=C
• Canonical SMILES: C=CCN(C(=O)[C@@]12CC[C@](C2(C)C)(OC1=O)C)Cc1ccc(s1)C
• InChI: InChI=1S/C19H25NO3S/c1-6-11-20(12-14-8-7-13(2)24-14)15(21)19-10-9-18(5,17(19,3)4)23-16(19)22/h6-8H,1,9-12H2,2-5H3/t18-,19+/m1/s1
• InChIKey: LDSLLUXUPDKWEE-MOPGFXCFSA-N

名称和登记号

名称

• IUPAC标准名: (1R,4S)-1,7,7-trimethyl-N-[(5-methylthiophen-2-yl)methyl]-3-oxo-N-(prop-2-en-1-yl)-2-oxabicyclo[2.2.1]heptane-4-carboxamide
• IUPAC传统名: (1R,4S)-1,7,7-trimethyl-N-[(5-methylthiophen-2-yl)methyl]-3-oxo-N-(prop-2-en-1-yl)-2-oxabicyclo[2.2.1]heptane-4-carboxamide
• 别名: (1R,4S)-N-allyl-1,7,7-trimethyl-N-[(5-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): 4.149472
• LogD (pH = 7.4): 4.149472
• Log P: 4.149472
• 摩尔折射率: 94.4854 cm^3
• 极化性: 36.810482 Å^3
• 极化表面积: 46.61 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: 3
• 质子供体: 0
• Log P: 3.35
• LOG S: -4.6
• 极化表面积: 46.61 Å^2
• 可自由旋转的化学键: 5