(1R,5S)-N-[5-(cyclopropylcarbamoyl)-2-methoxyphenyl]-7-oxo-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide

• ChemBase编号: 620688
• 分子式: C19H24N4O4
• 平均质量: 372.41826
• 单一同位素质量: 372.17975527
• SMILES: N1(C(=O)Nc2cc(C(=O)NC3CC3)ccc2OC)C[C@@H]2C(=O)N[C@H](C1)CC2
• Canonical SMILES: COc1ccc(cc1NC(=O)N1C[C@@H]2CC[C@H](C1)C(=O)N2)C(=O)NC1CC1
• InChI: InChI=1S/C19H24N4O4/c1-27-16-7-3-11(17(24)20-13-5-6-13)8-15(16)22-19(26)23-9-12-2-4-14(10-23)21-18(12)25/h3,7-8,12-14H,2,4-6,9-10H2,1H3,(H,20,24)(H,21,25)(H,22,26)/t12-,14+/m1/s1
• InChIKey: QDTBWMCNLLISAG-OCCSQVGLSA-N

名称和登记号

名称

• IUPAC标准名: (1R,5S)-N-[5-(cyclopropylcarbamoyl)-2-methoxyphenyl]-7-oxo-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide
• IUPAC传统名: (1R,5S)-N-[5-(cyclopropylcarbamoyl)-2-methoxyphenyl]-7-oxo-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide
• 别名: (1R*,5S*)-N-{5-[(cyclopropylamino)carbonyl]-2-methoxyphenyl}-7-oxo-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide

理论计算性质

JChem

• Acid pKa: 11.689478
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 0.24096559
• LogD (pH = 7.4): 0.24094492
• Log P: 0.2409661
• 摩尔折射率: 99.6886 cm^3
• 极化性: 37.368164 Å^3
• 极化表面积: 99.77 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: 4
• 质子供体: 3
• Log P: -0.93
• LOG S: -2.43
• 极化表面积: 99.77 Å^2
• 可自由旋转的化学键: 4