(1R,4S)-N-cyclopropyl-N-[(2-methoxyphenyl)methyl]-1,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-4-carboxamide

• ChemBase编号: 725722
• 分子式: C21H27NO4
• 平均质量: 357.44338
• 单一同位素质量: 357.19400835
• SMILES: [C@@]12(C(=O)N(Cc3c(OC)cccc3)C3CC3)C(=O)O[C@@](C1(C)C)(CC2)C
• Canonical SMILES: COc1ccccc1CN(C(=O)[C@@]12CC[C@](C2(C)C)(OC1=O)C)C1CC1
• InChI: InChI=1S/C21H27NO4/c1-19(2)20(3)11-12-21(19,18(24)26-20)17(23)22(15-9-10-15)13-14-7-5-6-8-16(14)25-4/h5-8,15H,9-13H2,1-4H3/t20-,21+/m1/s1
• InChIKey: DFCWWODMEHAPOA-RTWAWAEBSA-N

名称和登记号

名称

• IUPAC标准名: (1R,4S)-N-cyclopropyl-N-[(2-methoxyphenyl)methyl]-1,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-4-carboxamide
• IUPAC传统名: (1R,4S)-N-cyclopropyl-N-[(2-methoxyphenyl)methyl]-1,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-4-carboxamide
• 别名: (1R,4S)-N-cyclopropyl-N-(2-methoxybenzyl)-1,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-4-carboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.1673737
• LogD (pH = 7.4): 3.1673737
• Log P: 3.1673737
• 摩尔折射率: 97.0509 cm^3
• 极化性: 38.420593 Å^3
• 极化表面积: 55.84 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: 4
• 质子供体: 0
• Log P: 2.71
• LOG S: -4.12
• 极化表面积: 55.84 Å^2
• 可自由旋转的化学键: 5