(1R,2S,6R,7S)-4-(4,5,6,7-tetrahydro-1,2-benzoxazole-3-carbonyl)-4-azatricyclo[5.2.2.02,6]undecane

• ChemBase编号: 771311
• 分子式: C18H24N2O2
• 平均质量: 300.39536
• 单一同位素质量: 300.18377802
• SMILES: c1(noc2c1CCCC2)C(=O)N1C[C@@H]2[C@H](C1)[C@H]1CC[C@@H]2CC1
• Canonical SMILES: O=C(c1noc2c1CCCC2)N1C[C@@H]2[C@H](C1)[C@@H]1CC[C@H]2CC1
• InChI: InChI=1S/C18H24N2O2/c21-18(17-13-3-1-2-4-16(13)22-19-17)20-9-14-11-5-6-12(8-7-11)15(14)10-20/h11-12,14-15H,1-10H2/t11-,12+,14-,15+
• InChIKey: HMTFXCWMSWVUTB-CUFDPUGPSA-N

名称和登记号

名称

• IUPAC标准名: (1R,2S,6R,7S)-4-(4,5,6,7-tetrahydro-1,2-benzoxazole-3-carbonyl)-4-azatricyclo[5.2.2.0^2,^6]undecane
• IUPAC传统名: (1R,2S,6R,7S)-4-(4,5,6,7-tetrahydro-1,2-benzoxazole-3-carbonyl)-4-azatricyclo[5.2.2.0^2,^6]undecane
• 别名: (1R*,2R*,6S*,7S*)-4-(4,5,6,7-tetrahydro-1,2-benzisoxazol-3-ylcarbonyl)-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): 2.9094486
• LogD (pH = 7.4): 2.9094486
• Log P: 2.9094486
• 摩尔折射率: 84.6925 cm^3
• 极化性: 31.881102 Å^3
• 极化表面积: 46.34 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.39
• LOG S: -3.43
• 极化表面积: 46.34 Å^2
• 可自由旋转的化学键: 1