N-(2-{4-[(1R,2S,6R,7S)-4-azatricyclo[5.2.2.02,6]undecane-4-carbonyl]phenoxy}ethyl)acetamide

• ChemBase编号: 591695
• 分子式: C21H28N2O3
• 平均质量: 356.45862
• 单一同位素质量: 356.20999277
• SMILES: N1(C(=O)c2ccc(cc2)OCCNC(=O)C)C[C@H]2[C@@H](C1)[C@H]1CC[C@@H]2CC1
• Canonical SMILES: CC(=O)NCCOc1ccc(cc1)C(=O)N1C[C@@H]2[C@H](C1)[C@@H]1CC[C@H]2CC1
• InChI: InChI=1S/C21H28N2O3/c1-14(24)22-10-11-26-18-8-6-17(7-9-18)21(25)23-12-19-15-2-3-16(5-4-15)20(19)13-23/h6-9,15-16,19-20H,2-5,10-13H2,1H3,(H,22,24)/t15-,16+,19-,20+
• InChIKey: LXULFAPKWPMXSC-NFQUHZNNSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-{4-[(1R,2S,6R,7S)-4-azatricyclo[5.2.2.0^2,^6]undecane-4-carbonyl]phenoxy}ethyl)acetamide
• IUPAC传统名: N-(2-{4-[(1R,2S,6R,7S)-4-azatricyclo[5.2.2.0^2,^6]undecane-4-carbonyl]phenoxy}ethyl)acetamide
• 别名: N-(2-{4-[(1R*,2R*,6S*,7S*)-4-azatricyclo[5.2.2.0~2,6~]undec-4-ylcarbonyl]phenoxy}ethyl)acetamide

理论计算性质

JChem

• Acid pKa: 14.987042
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.8068963
• LogD (pH = 7.4): 1.8068966
• Log P: 1.8068966
• 摩尔折射率: 99.9656 cm^3
• 极化性: 38.644592 Å^3
• 极化表面积: 58.64 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: 1
• Log P: 2.1
• LOG S: -3.59
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 5