(1S,6R)-3-(2-oxo-2-{4-[3-(propan-2-yl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl}ethyl)-3,9-diazabicyclo[4.2.1]nonan-4-one

• ChemBase编号: 600176
• 分子式: C19H29N5O3
• 平均质量: 375.46526
• 单一同位素质量: 375.22703981
• SMILES: n1c(noc1C1CCN(C(=O)CN2C(=O)C[C@@H]3N[C@H](C2)CC3)CC1)C(C)C
• Canonical SMILES: CC(c1noc(n1)C1CCN(CC1)C(=O)CN1C[C@@H]2CC[C@H](CC1=O)N2)C
• InChI: InChI=1S/C19H29N5O3/c1-12(2)18-21-19(27-22-18)13-5-7-23(8-6-13)17(26)11-24-10-15-4-3-14(20-15)9-16(24)25/h12-15,20H,3-11H2,1-2H3/t14-,15+/m1/s1
• InChIKey: JKSGHFHNJHTIEI-CABCVRRESA-N

名称和登记号

名称

• IUPAC标准名: (1S,6R)-3-(2-oxo-2-{4-[3-(propan-2-yl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl}ethyl)-3,9-diazabicyclo[4.2.1]nonan-4-one
• IUPAC传统名: (1S,6R)-3-{2-[4-(3-isopropyl-1,2,4-oxadiazol-5-yl)piperidin-1-yl]-2-oxoethyl}-3,9-diazabicyclo[4.2.1]nonan-4-one
• 别名: (1S*,6R*)-3-{2-[4-(3-isopropyl-1,2,4-oxadiazol-5-yl)piperidin-1-yl]-2-oxoethyl}-3,9-diazabicyclo[4.2.1]nonan-4-one

理论计算性质

JChem

• Acid pKa: 19.476358
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.6900942
• LogD (pH = 7.4): -1.7685509
• Log P: 0.6361306
• 摩尔折射率: 100.3844 cm^3
• 极化性: 38.485012 Å^3
• 极化表面积: 91.57 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: 6
• 质子供体: 1
• Log P: 0.39
• LOG S: -2.27
• 极化表面积: 91.57 Å^2
• 可自由旋转的化学键: 4