(1R,2R,6S,7S)-N-[5-(2-methoxyacetamido)-2-methylphenyl]-4-azatricyclo[5.2.1.02,6]decane-4-carboxamide

• ChemBase编号: 491999
• 分子式: C20H27N3O3
• 平均质量: 357.44668
• 单一同位素质量: 357.20524174
• SMILES: N1(C(=O)Nc2cc(NC(=O)COC)ccc2C)C[C@H]2[C@@H](C1)[C@@H]1C[C@H]2CC1
• Canonical SMILES: COCC(=O)Nc1ccc(c(c1)NC(=O)N1C[C@@H]2[C@H](C1)[C@H]1C[C@@H]2CC1)C
• InChI: InChI=1S/C20H27N3O3/c1-12-3-6-15(21-19(24)11-26-2)8-18(12)22-20(25)23-9-16-13-4-5-14(7-13)17(16)10-23/h3,6,8,13-14,16-17H,4-5,7,9-11H2,1-2H3,(H,21,24)(H,22,25)/t13-,14+,16-,17+
• InChIKey: NSEZFWFSXTYOET-MDBPOYHNSA-N

名称和登记号

名称

• IUPAC标准名: (1R,2R,6S,7S)-N-[5-(2-methoxyacetamido)-2-methylphenyl]-4-azatricyclo[5.2.1.0^2,^6]decane-4-carboxamide
• IUPAC传统名: (1R,2R,6S,7S)-N-[5-(2-methoxyacetamido)-2-methylphenyl]-4-azatricyclo[5.2.1.0^2,^6]decane-4-carboxamide
• 别名: (1R*,2R*,6S*,7S*)-N-{5-[(methoxyacetyl)amino]-2-methylphenyl}-4-azatricyclo[5.2.1.0~2,6~]decane-4-carboxamide

理论计算性质

JChem

• Acid pKa: 12.856165
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.1286712
• LogD (pH = 7.4): 2.1286697
• Log P: 2.1286712
• 摩尔折射率: 102.3267 cm^3
• 极化性: 38.081566 Å^3
• 极化表面积: 70.67 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 2.46
• LOG S: -3.91
• 极化表面积: 70.67 Å^2
• 可自由旋转的化学键: 4