(1S,5R)-N-cyclopentyl-6-[(dimethyl-1,2-oxazol-4-yl)methyl]-7-oxo-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide

• ChemBase编号: 413816
• 分子式: C19H28N4O3
• 平均质量: 360.45062
• 单一同位素质量: 360.21614078
• SMILES: N1(C(=O)[C@@H]2CN(C(=O)NC3CCCC3)C[C@H]1CC2)Cc1c(onc1C)C
• Canonical SMILES: O=C(N1C[C@@H]2CC[C@H](C1)N(C2=O)Cc1c(C)noc1C)NC1CCCC1
• InChI: InChI=1S/C19H28N4O3/c1-12-17(13(2)26-21-12)11-23-16-8-7-14(18(23)24)9-22(10-16)19(25)20-15-5-3-4-6-15/h14-16H,3-11H2,1-2H3,(H,20,25)/t14-,16+/m0/s1
• InChIKey: KWGBYEWKYJKNDT-GOEBONIOSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-N-cyclopentyl-6-[(dimethyl-1,2-oxazol-4-yl)methyl]-7-oxo-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide
• IUPAC传统名: (1S,5R)-N-cyclopentyl-6-[(dimethyl-1,2-oxazol-4-yl)methyl]-7-oxo-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide
• 别名: (1S*,5R*)-N-cyclopentyl-6-[(3,5-dimethyl-4-isoxazolyl)methyl]-7-oxo-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide

理论计算性质

JChem

• Acid pKa: 14.765345
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.8394721
• LogD (pH = 7.4): 0.8395154
• Log P: 0.839516
• 摩尔折射率: 97.5864 cm^3
• 极化性: 37.040283 Å^3
• 极化表面积: 78.68 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: 4
• 质子供体: 1
• Log P: 1.49
• LOG S: -3.1
• 极化表面积: 78.68 Å^2
• 可自由旋转的化学键: 3