8-{2-[(1S,4R)-2-azabicyclo[2.2.1]heptan-2-yl]acetyl}-3-ethyl-1-oxa-3,8-diazaspiro[4.5]decan-2-one

• ChemBase编号: 465739
• 分子式: C17H27N3O3
• 平均质量: 321.41458
• 单一同位素质量: 321.20524174
• SMILES: C1(=O)N(CC2(O1)CCN(C(=O)CN1[C@@H]3C[C@H](C1)CC3)CC2)CC
• Canonical SMILES: CCN1CC2(OC1=O)CCN(CC2)C(=O)CN1C[C@H]2C[C@@H]1CC2
• InChI: InChI=1S/C17H27N3O3/c1-2-18-12-17(23-16(18)22)5-7-19(8-6-17)15(21)11-20-10-13-3-4-14(20)9-13/h13-14H,2-12H2,1H3/t13-,14+/m1/s1
• InChIKey: QFAPJDPFBXMYFU-KGLIPLIRSA-N

名称和登记号

名称

• IUPAC标准名: 8-{2-[(1S,4R)-2-azabicyclo[2.2.1]heptan-2-yl]acetyl}-3-ethyl-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• IUPAC传统名: 8-{2-[(1S,4R)-2-azabicyclo[2.2.1]heptan-2-yl]acetyl}-3-ethyl-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• 别名: 8-[(1S*,4R*)-2-azabicyclo[2.2.1]hept-2-ylacetyl]-3-ethyl-1-oxa-3,8-diazaspiro[4.5]decan-2-one

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -2.6438632
• LogD (pH = 7.4): -0.87334806
• Log P: 0.09217876
• 摩尔折射率: 86.2556 cm^3
• 极化性: 33.793846 Å^3
• 极化表面积: 53.09 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: 0
• Log P: 1.6
• LOG S: -2.91
• 极化表面积: 53.09 Å^2
• 可自由旋转的化学键: 3