2-{2-[(1R,2S,6R,7S)-4-azatricyclo[5.2.2.02,6]undecan-4-ylmethyl]phenoxy}-N,N-dimethylacetamide

• ChemBase编号: 734005
• 分子式: C21H30N2O2
• 平均质量: 342.4751
• 单一同位素质量: 342.23072821
• SMILES: N1(C[C@@H]2[C@H](C1)[C@@H]1CC[C@H]2CC1)Cc1c(OCC(=O)N(C)C)cccc1
• Canonical SMILES: O=C(N(C)C)COc1ccccc1CN1C[C@@H]2[C@H](C1)[C@@H]1CC[C@H]2CC1
• InChI: InChI=1S/C21H30N2O2/c1-22(2)21(24)14-25-20-6-4-3-5-17(20)11-23-12-18-15-7-8-16(10-9-15)19(18)13-23/h3-6,15-16,18-19H,7-14H2,1-2H3/t15-,16+,18-,19+
• InChIKey: KRYPIXKOYALEOI-AMBYYYRHSA-N

名称和登记号

名称

• IUPAC标准名: 2-{2-[(1R,2S,6R,7S)-4-azatricyclo[5.2.2.0^2,^6]undecan-4-ylmethyl]phenoxy}-N,N-dimethylacetamide
• IUPAC传统名: 2-{2-[(1R,2S,6R,7S)-4-azatricyclo[5.2.2.0^2,^6]undecan-4-ylmethyl]phenoxy}-N,N-dimethylacetamide
• 别名: 2-{2-[(1R*,2R*,6S*,7S*)-4-azatricyclo[5.2.2.0~2,6~]undec-4-ylmethyl]phenoxy}-N,N-dimethylacetamide

理论计算性质

JChem

• Acid pKa: 16.648508
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.90595734
• LogD (pH = 7.4): 0.061593045
• Log P: 2.546831
• 摩尔折射率: 99.9431 cm^3
• 极化性: 39.175117 Å^3
• 极化表面积: 32.78 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: 3
• 质子供体: 0
• Log P: 2.54
• LOG S: -3.87
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 5