N-({8-[2-(2-oxo-2,3-dihydro-1,3-benzoxazol-3-yl)acetyl]-1-oxa-8-azaspiro[4.5]decan-2-yl}methyl)cyclohexanecarboxamide

• ChemBase编号: 323762
• 分子式: C25H33N3O5
• 平均质量: 455.54662
• 单一同位素质量: 455.24202117
• SMILES: n1(c(=O)oc2c1cccc2)CC(=O)N1CCC2(OC(CNC(=O)C3CCCCC3)CC2)CC1
• Canonical SMILES: O=C(C1CCCCC1)NCC1CCC2(O1)CCN(CC2)C(=O)Cn1c(=O)oc2c1cccc2
• InChI: InChI=1S/C25H33N3O5/c29-22(17-28-20-8-4-5-9-21(20)32-24(28)31)27-14-12-25(13-15-27)11-10-19(33-25)16-26-23(30)18-6-2-1-3-7-18/h4-5,8-9,18-19H,1-3,6-7,10-17H2,(H,26,30)
• InChIKey: JVWTUYSQRAKCNA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({8-[2-(2-oxo-2,3-dihydro-1,3-benzoxazol-3-yl)acetyl]-1-oxa-8-azaspiro[4.5]decan-2-yl}methyl)cyclohexanecarboxamide
• IUPAC传统名: N-({8-[2-(2-oxo-1,3-benzoxazol-3-yl)acetyl]-1-oxa-8-azaspiro[4.5]decan-2-yl}methyl)cyclohexanecarboxamide
• 别名: N-({8-[2-(2-oxo-1,3-benzoxazol-3(2H)-yl)acetyl]-1-oxa-8-azaspiro[4.5]dec-2-yl}methyl)cyclohexanecarboxamide

理论计算性质

JChem

• Acid pKa: 15.074815
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.7999696
• LogD (pH = 7.4): 1.7999699
• Log P: 1.7999699
• 摩尔折射率: 121.2524 cm^3
• 极化性: 47.42227 Å^3
• 极化表面积: 88.18 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.1
• LOG S: -5.1
• 极化表面积: 93.78 Å^2
• 可自由旋转的化学键: 5