N-[(5-cyclobutyl-1,2,4-oxadiazol-3-yl)methyl]-N-ethyl-2-[(1S,6R)-4-oxo-3,9-diazabicyclo[4.2.1]nonan-3-yl]acetamide

• ChemBase编号: 749434
• 分子式: C18H27N5O3
• 平均质量: 361.43868
• 单一同位素质量: 361.21138975
• SMILES: n1c(noc1C1CCC1)CN(C(=O)CN1C(=O)C[C@@H]2N[C@H](C1)CC2)CC
• Canonical SMILES: CCN(C(=O)CN1C[C@@H]2CC[C@H](CC1=O)N2)Cc1noc(n1)C1CCC1
• InChI: InChI=1S/C18H27N5O3/c1-2-22(10-15-20-18(26-21-15)12-4-3-5-12)17(25)11-23-9-14-7-6-13(19-14)8-16(23)24/h12-14,19H,2-11H2,1H3/t13-,14+/m1/s1
• InChIKey: VZXDRGKKPONBDR-KGLIPLIRSA-N

名称和登记号

名称

• IUPAC标准名: N-[(5-cyclobutyl-1,2,4-oxadiazol-3-yl)methyl]-N-ethyl-2-[(1S,6R)-4-oxo-3,9-diazabicyclo[4.2.1]nonan-3-yl]acetamide
• IUPAC传统名: N-[(5-cyclobutyl-1,2,4-oxadiazol-3-yl)methyl]-N-ethyl-2-[(1S,6R)-4-oxo-3,9-diazabicyclo[4.2.1]nonan-3-yl]acetamide
• 别名: N-[(5-cyclobutyl-1,2,4-oxadiazol-3-yl)methyl]-N-ethyl-2-[(1S*,6R*)-4-oxo-3,9-diazabicyclo[4.2.1]non-3-yl]acetamide

理论计算性质

JChem

• LogD (pH = 7.4): -2.0027838
• Log P: 0.4018977
• 摩尔折射率: 95.6345 cm^3
• 极化性: 36.653667 Å^3
• 极化表面积: 91.57 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• Acid pKa: 19.39916
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.9243271

Provided by Chembridge

• Log P: 0.45
• LOG S: -2.22
• 极化表面积: 91.57 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 6
• 质子供体: 1