8-[2-(3,4-dihydro-2H-1,4-benzoxazin-4-yl)-2-oxoethyl]-3-ethyl-1-oxa-3,8-diazaspiro[4.5]decan-2-one

• ChemBase编号: 568981
• 分子式: C19H25N3O4
• 平均质量: 359.4195
• 单一同位素质量: 359.1845063
• SMILES: C1(=O)N(CC2(O1)CCN(CC(=O)N1c3c(OCC1)cccc3)CC2)CC
• Canonical SMILES: CCN1CC2(OC1=O)CCN(CC2)CC(=O)N1CCOc2c1cccc2
• InChI: InChI=1S/C19H25N3O4/c1-2-21-14-19(26-18(21)24)7-9-20(10-8-19)13-17(23)22-11-12-25-16-6-4-3-5-15(16)22/h3-6H,2,7-14H2,1H3
• InChIKey: VCEYGQCKBXXPSR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-[2-(3,4-dihydro-2H-1,4-benzoxazin-4-yl)-2-oxoethyl]-3-ethyl-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• IUPAC传统名: 8-[2-(2,3-dihydro-1,4-benzoxazin-4-yl)-2-oxoethyl]-3-ethyl-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• 别名: 8-[2-(2,3-dihydro-4H-1,4-benzoxazin-4-yl)-2-oxoethyl]-3-ethyl-1-oxa-3,8-diazaspiro[4.5]decan-2-one

理论计算性质

JChem

• Log P: 0.61936784
• 摩尔折射率: 95.9752 cm^3
• 极化性: 37.41501 Å^3
• 极化表面积: 62.32 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true
• Acid pKa: 17.489248
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.71733373
• LogD (pH = 7.4): 0.5181564

Provided by Chembridge

• Log P: 2.71
• LOG S: -4.13
• 极化表面积: 62.32 Å^2
• 可自由旋转的化学键: 3
• 质子受体: 5
• 质子供体: 0