1-[(1R,2S,6R,7S)-4-azatricyclo[5.2.2.02,6]undecan-4-yl]-3-(dimethyl-1,2-oxazol-4-yl)propan-1-one

• ChemBase编号: 690689
• 分子式: C18H26N2O2
• 平均质量: 302.41124
• 单一同位素质量: 302.19942808
• SMILES: N1(C[C@@H]2[C@H](C1)[C@H]1CC[C@@H]2CC1)C(=O)CCc1c(onc1C)C
• Canonical SMILES: O=C(N1C[C@@H]2[C@H](C1)[C@@H]1CC[C@H]2CC1)CCc1c(C)noc1C
• InChI: InChI=1S/C18H26N2O2/c1-11-15(12(2)22-19-11)7-8-18(21)20-9-16-13-3-4-14(6-5-13)17(16)10-20/h13-14,16-17H,3-10H2,1-2H3/t13-,14+,16-,17+
• InChIKey: ZMYVCUWRJPSVCK-MDBPOYHNSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(1R,2S,6R,7S)-4-azatricyclo[5.2.2.0^2,^6]undecan-4-yl]-3-(dimethyl-1,2-oxazol-4-yl)propan-1-one
• IUPAC传统名: 1-[(1R,2S,6R,7S)-4-azatricyclo[5.2.2.0^2,^6]undecan-4-yl]-3-(dimethyl-1,2-oxazol-4-yl)propan-1-one
• 别名: (1R*,2R*,6S*,7S*)-4-[3-(3,5-dimethyl-4-isoxazolyl)propanoyl]-4-azatricyclo[5.2.2.0~2,6~]undecane

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 2.062862
• LogD (pH = 7.4): 2.0629153
• Log P: 2.062916
• 摩尔折射率: 85.9444 cm^3
• 极化性: 32.803658 Å^3
• 极化表面积: 46.34 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.14
• LOG S: -4.09
• 极化表面积: 46.34 Å^2
• 可自由旋转的化学键: 3