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

• ChemBase编号: 352879
• 分子式: C16H21N3O3
• 平均质量: 303.35624
• 单一同位素质量: 303.15829155
• SMILES: N1(C(=O)NCc2cc(OC)ccc2)[C@H]2CC(=O)NC[C@@H]1CC2
• Canonical SMILES: COc1cccc(c1)CNC(=O)N1[C@@H]2CNC(=O)C[C@H]1CC2
• InChI: InChI=1S/C16H21N3O3/c1-22-14-4-2-3-11(7-14)9-18-16(21)19-12-5-6-13(19)10-17-15(20)8-12/h2-4,7,12-13H,5-6,8-10H2,1H3,(H,17,20)(H,18,21)/t12-,13+/m1/s1
• InChIKey: PBRGWIGWALYTMY-OLZOCXBDSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.0569
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.35953227
• LogD (pH = 7.4): 0.35953227
• Log P: 0.35953236
• 摩尔折射率: 81.3238 cm^3
• 极化性: 31.5393 Å^3
• 极化表面积: 70.67 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: 2
• Log P: 1.04
• LOG S: -2.3
• 极化表面积: 70.67 Å^2
• 可自由旋转的化学键: 3