8-(3-hydroxy-2-methylbenzoyl)-3-(pentan-2-yl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one

• ChemBase编号: 849283
• 分子式: C20H28N2O4
• 平均质量: 360.44732
• 单一同位素质量: 360.20490739
• SMILES: C1(=O)N(CC2(O1)CCN(C(=O)c1c(c(O)ccc1)C)CC2)C(CCC)C
• Canonical SMILES: CCCC(N1CC2(OC1=O)CCN(CC2)C(=O)c1cccc(c1C)O)C
• InChI: InChI=1S/C20H28N2O4/c1-4-6-14(2)22-13-20(26-19(22)25)9-11-21(12-10-20)18(24)16-7-5-8-17(23)15(16)3/h5,7-8,14,23H,4,6,9-13H2,1-3H3
• InChIKey: HPHGQIMOCCOEPK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-(3-hydroxy-2-methylbenzoyl)-3-(pentan-2-yl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• IUPAC传统名: 8-(3-hydroxy-2-methylbenzoyl)-3-(pentan-2-yl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• 别名: 8-(3-hydroxy-2-methylbenzoyl)-3-(1-methylbutyl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one

理论计算性质

JChem

• Acid pKa: 9.277422
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.8467314
• LogD (pH = 7.4): 2.841117
• Log P: 2.8468037
• 摩尔折射率: 99.5108 cm^3
• 极化性: 38.096252 Å^3
• 极化表面积: 70.08 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: 4
• 质子供体: 1
• Log P: 2.73
• LOG S: -3.58
• 极化表面积: 70.08 Å^2
• 可自由旋转的化学键: 4