(1S,5R)-3-[(dimethyl-1,2-oxazol-4-yl)methyl]-N-(2-methoxyphenyl)-3,6-diazabicyclo[3.2.2]nonane-6-carboxamide

• ChemBase编号: 426375
• 分子式: C21H28N4O3
• 平均质量: 384.47202
• 单一同位素质量: 384.21614078
• SMILES: c1(c(onc1C)C)CN1C[C@@H]2N(C(=O)Nc3c(OC)cccc3)C[C@H](C1)CC2
• Canonical SMILES: COc1ccccc1NC(=O)N1C[C@H]2CC[C@@H]1CN(C2)Cc1c(C)noc1C
• InChI: InChI=1S/C21H28N4O3/c1-14-18(15(2)28-23-14)13-24-10-16-8-9-17(12-24)25(11-16)21(26)22-19-6-4-5-7-20(19)27-3/h4-7,16-17H,8-13H2,1-3H3,(H,22,26)/t16-,17+/m0/s1
• InChIKey: PGDPJFDTYRZHKT-DLBZAZTESA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-3-[(dimethyl-1,2-oxazol-4-yl)methyl]-N-(2-methoxyphenyl)-3,6-diazabicyclo[3.2.2]nonane-6-carboxamide
• IUPAC传统名: (1S,5R)-3-[(dimethyl-1,2-oxazol-4-yl)methyl]-N-(2-methoxyphenyl)-3,6-diazabicyclo[3.2.2]nonane-6-carboxamide
• 别名: (1S*,5R*)-3-[(3,5-dimethylisoxazol-4-yl)methyl]-N-(2-methoxyphenyl)-3,6-diazabicyclo[3.2.2]nonane-6-carboxamide

理论计算性质

JChem

• Acid pKa: 11.862649
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.28264937
• LogD (pH = 7.4): 1.4504393
• Log P: 2.0042472
• 摩尔折射率: 109.5216 cm^3
• 极化性: 40.936024 Å^3
• 极化表面积: 70.84 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: 5
• 质子供体: 1
• Log P: 1.77
• LOG S: -3.52
• 极化表面积: 70.84 Å^2
• 可自由旋转的化学键: 4