(1S,6R)-N-[2-(3-methoxyphenyl)phenyl]-3-methyl-4-oxo-3,9-diazabicyclo[4.2.1]nonane-9-carboxamide

• ChemBase编号: 746682
• 分子式: C22H25N3O3
• 平均质量: 379.4522
• 单一同位素质量: 379.18959168
• SMILES: C(=O)(N1[C@H]2CC(=O)N(C[C@@H]1CC2)C)Nc1c(c2cc(OC)ccc2)cccc1
• Canonical SMILES: COc1cccc(c1)c1ccccc1NC(=O)N1[C@H]2CC[C@@H]1CC(=O)N(C2)C
• InChI: InChI=1S/C22H25N3O3/c1-24-14-17-11-10-16(13-21(24)26)25(17)22(27)23-20-9-4-3-8-19(20)15-6-5-7-18(12-15)28-2/h3-9,12,16-17H,10-11,13-14H2,1-2H3,(H,23,27)/t16-,17+/m1/s1
• InChIKey: RFOIHJUNALJLRK-SJORKVTESA-N

名称和登记号

名称

• IUPAC标准名: (1S,6R)-N-[2-(3-methoxyphenyl)phenyl]-3-methyl-4-oxo-3,9-diazabicyclo[4.2.1]nonane-9-carboxamide
• IUPAC传统名: (1S,6R)-N-[2-(3-methoxyphenyl)phenyl]-3-methyl-4-oxo-3,9-diazabicyclo[4.2.1]nonane-9-carboxamide
• 别名: (1S*,6R*)-N-(3'-methoxybiphenyl-2-yl)-3-methyl-4-oxo-3,9-diazabicyclo[4.2.1]nonane-9-carboxamide

理论计算性质

JChem

• Acid pKa: 12.717763
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.523529
• LogD (pH = 7.4): 2.5235271
• Log P: 2.523529
• 摩尔折射率: 108.3025 cm^3
• 极化性: 42.448723 Å^3
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.14
• LOG S: -3.79
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 3