(1R,4S)-N-ethyl-1,7,7-trimethyl-N-[2-(4-methyl-1H-1,3-benzodiazol-2-yl)ethyl]-3-oxo-2-oxabicyclo[2.2.1]heptane-4-carboxamide

• ChemBase编号: 644736
• 分子式: C22H29N3O3
• 平均质量: 383.48396
• 单一同位素质量: 383.2208918
• SMILES: [C@]12(C(=O)O[C@@](C1(C)C)(CC2)C)C(=O)N(CCc1nc2c([nH]1)cccc2C)CC
• Canonical SMILES: CCN(C(=O)[C@@]12CC[C@](C2(C)C)(OC1=O)C)CCc1nc2c([nH]1)cccc2C
• InChI: InChI=1S/C22H29N3O3/c1-6-25(13-10-16-23-15-9-7-8-14(2)17(15)24-16)18(26)22-12-11-21(5,20(22,3)4)28-19(22)27/h7-9H,6,10-13H2,1-5H3,(H,23,24)/t21-,22+/m1/s1
• InChIKey: PJWRWSFKHUHDPW-YADHBBJMSA-N

名称和登记号

名称

• IUPAC标准名: (1R,4S)-N-ethyl-1,7,7-trimethyl-N-[2-(4-methyl-1H-1,3-benzodiazol-2-yl)ethyl]-3-oxo-2-oxabicyclo[2.2.1]heptane-4-carboxamide
• IUPAC传统名: (1R,4S)-N-ethyl-1,7,7-trimethyl-N-[2-(4-methyl-1H-1,3-benzodiazol-2-yl)ethyl]-3-oxo-2-oxabicyclo[2.2.1]heptane-4-carboxamide
• 别名: (1R,4S)-N-ethyl-1,7,7-trimethyl-N-[2-(4-methyl-1H-benzimidazol-2-yl)ethyl]-3-oxo-2-oxabicyclo[2.2.1]heptane-4-carboxamide

理论计算性质

JChem

• Acid pKa: 12.314864
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.9447942
• LogD (pH = 7.4): 3.3180938
• Log P: 3.326147
• 摩尔折射率: 106.1032 cm^3
• 极化性: 42.702686 Å^3
• 极化表面积: 75.29 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: 1
• Log P: 3.05
• LOG S: -4.6
• 极化表面积: 75.29 Å^2
• 可自由旋转的化学键: 5