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

• ChemBase编号: 735450
• 分子式: C20H25NO3
• 平均质量: 327.4174
• 单一同位素质量: 327.18344367
• SMILES: [C@@]12(C(=O)N(C3Cc4c(C3)cccc4)C)C(=O)O[C@@](C1(C)C)(CC2)C
• Canonical SMILES: CN(C(=O)[C@@]12CC[C@](C2(C)C)(OC1=O)C)C1Cc2c(C1)cccc2
• InChI: InChI=1S/C20H25NO3/c1-18(2)19(3)9-10-20(18,17(23)24-19)16(22)21(4)15-11-13-7-5-6-8-14(13)12-15/h5-8,15H,9-12H2,1-4H3/t19-,20+/m1/s1
• InChIKey: DMLPQGFTSRTKLU-UXHICEINSA-N

名称和登记号

名称

• IUPAC标准名: (1R,4S)-N-(2,3-dihydro-1H-inden-2-yl)-N,1,7,7-tetramethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-4-carboxamide
• IUPAC传统名: (1R,4S)-N-(2,3-dihydro-1H-inden-2-yl)-N,1,7,7-tetramethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-4-carboxamide
• 别名: (1R,4S)-N-(2,3-dihydro-1H-inden-2-yl)-N,1,7,7-tetramethyl-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): 3.247797
• LogD (pH = 7.4): 3.247797
• Log P: 3.247797
• 摩尔折射率: 91.1113 cm^3
• 极化性: 35.89376 Å^3
• 极化表面积: 46.61 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.37
• LOG S: -3.61
• 极化表面积: 46.61 Å^2
• 可自由旋转的化学键: 2