methyl N-{2-[(1R,3S,5S)-3-(4-fluoro-3-methylphenyl)-8-azabicyclo[3.2.1]octan-8-yl]-2-oxoethyl}carbamate

• ChemBase编号: 731913
• 分子式: C18H23FN2O3
• 平均质量: 334.3852232
• 单一同位素质量: 334.16927083
• SMILES: N1([C@H]2C[C@@H](C[C@@H]1CC2)c1cc(c(cc1)F)C)C(=O)CNC(=O)OC
• Canonical SMILES: COC(=O)NCC(=O)N1[C@@H]2CC[C@H]1C[C@H](C2)c1ccc(c(c1)C)F
• InChI: InChI=1S/C18H23FN2O3/c1-11-7-12(3-6-16(11)19)13-8-14-4-5-15(9-13)21(14)17(22)10-20-18(23)24-2/h3,6-7,13-15H,4-5,8-10H2,1-2H3,(H,20,23)/t13-,14+,15-
• InChIKey: NUBFJPJJDNCWKS-QDMKHBRRSA-N

名称和登记号

名称

• IUPAC标准名: methyl N-{2-[(1R,3S,5S)-3-(4-fluoro-3-methylphenyl)-8-azabicyclo[3.2.1]octan-8-yl]-2-oxoethyl}carbamate
• IUPAC传统名: methyl N-{2-[(1R,3S,5S)-3-(4-fluoro-3-methylphenyl)-8-azabicyclo[3.2.1]octan-8-yl]-2-oxoethyl}carbamate
• 别名: methyl {2-[(3-endo)-3-(4-fluoro-3-methylphenyl)-8-azabicyclo[3.2.1]oct-8-yl]-2-oxoethyl}carbamate (non-preferred name)

理论计算性质

JChem

• Acid pKa: 13.425024
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.3837159
• LogD (pH = 7.4): 2.3837154
• Log P: 2.3837159
• 摩尔折射率: 87.611 cm^3
• 极化性: 33.71648 Å^3
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.01
• LOG S: -4.21
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 4