7-[2-(3,4-dihydro-2H-1,4-benzoxazin-4-yl)-2-oxoethyl]-3-methyl-1-oxa-3,7-diazaspiro[4.5]decan-2-one

• ChemBase编号: 842213
• 分子式: C18H23N3O4
• 平均质量: 345.39292
• 单一同位素质量: 345.16885623
• SMILES: C1(=O)N(CC2(O1)CN(CC(=O)N1c3c(OCC1)cccc3)CCC2)C
• Canonical SMILES: O=C(N1CCOc2c1cccc2)CN1CCCC2(C1)OC(=O)N(C2)C
• InChI: InChI=1S/C18H23N3O4/c1-19-12-18(25-17(19)23)7-4-8-20(13-18)11-16(22)21-9-10-24-15-6-3-2-5-14(15)21/h2-3,5-6H,4,7-13H2,1H3
• InChIKey: BPVQFASHDUNGCY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-[2-(3,4-dihydro-2H-1,4-benzoxazin-4-yl)-2-oxoethyl]-3-methyl-1-oxa-3,7-diazaspiro[4.5]decan-2-one
• IUPAC传统名: 7-[2-(2,3-dihydro-1,4-benzoxazin-4-yl)-2-oxoethyl]-3-methyl-1-oxa-3,7-diazaspiro[4.5]decan-2-one
• 别名: 7-[2-(2,3-dihydro-4H-1,4-benzoxazin-4-yl)-2-oxoethyl]-3-methyl-1-oxa-3,7-diazaspiro[4.5]decan-2-one

理论计算性质

JChem

• Acid pKa: 17.486162
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.5110028
• LogD (pH = 7.4): 0.63980776
• Log P: 0.71996284
• 摩尔折射率: 91.0058 cm^3
• 极化性: 35.580704 Å^3
• 极化表面积: 62.32 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.19
• LOG S: -3.59
• 极化表面积: 62.32 Å^2
• 可自由旋转的化学键: 2