(1S,6R)-3-methyl-N-[4-(morpholine-4-carbonyl)phenyl]-4-oxo-3,9-diazabicyclo[4.2.1]nonane-9-carboxamide

• ChemBase编号: 433731
• 分子式: C20H26N4O4
• 平均质量: 386.44484
• 单一同位素质量: 386.19540533
• SMILES: C(=O)(N1[C@H]2CC(=O)N(C[C@@H]1CC2)C)Nc1ccc(C(=O)N2CCOCC2)cc1
• Canonical SMILES: O=C(N1[C@H]2CC[C@@H]1CC(=O)N(C2)C)Nc1ccc(cc1)C(=O)N1CCOCC1
• InChI: InChI=1S/C20H26N4O4/c1-22-13-17-7-6-16(12-18(22)25)24(17)20(27)21-15-4-2-14(3-5-15)19(26)23-8-10-28-11-9-23/h2-5,16-17H,6-13H2,1H3,(H,21,27)/t16-,17+/m1/s1
• InChIKey: CUOZWXUKZOVOGP-SJORKVTESA-N

名称和登记号

名称

• IUPAC标准名: (1S,6R)-3-methyl-N-[4-(morpholine-4-carbonyl)phenyl]-4-oxo-3,9-diazabicyclo[4.2.1]nonane-9-carboxamide
• IUPAC传统名: (1S,6R)-3-methyl-N-[4-(morpholine-4-carbonyl)phenyl]-4-oxo-3,9-diazabicyclo[4.2.1]nonane-9-carboxamide
• 别名: (1S*,6R*)-3-methyl-N-[4-(morpholin-4-ylcarbonyl)phenyl]-4-oxo-3,9-diazabicyclo[4.2.1]nonane-9-carboxamide

理论计算性质

JChem

• Acid pKa: 12.778375
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.11346681
• LogD (pH = 7.4): 0.11346525
• Log P: 0.11346698
• 摩尔折射率: 104.6494 cm^3
• 极化性: 39.213337 Å^3
• 极化表面积: 82.19 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: -1.27
• LOG S: -2.24
• 极化表面积: 82.19 Å^2
• 可自由旋转的化学键: 2