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

• ChemBase编号: 708140
• 分子式: C20H28N2O3
• 平均质量: 344.44792
• 单一同位素质量: 344.20999277
• SMILES: C1(=O)N(CC2(O1)CCN(C(=O)c1cc(ccc1)C)CC2)C(CCC)C
• Canonical SMILES: CCCC(N1CC2(OC1=O)CCN(CC2)C(=O)c1cccc(c1)C)C
• InChI: InChI=1S/C20H28N2O3/c1-4-6-16(3)22-14-20(25-19(22)24)9-11-21(12-10-20)18(23)17-8-5-7-15(2)13-17/h5,7-8,13,16H,4,6,9-12,14H2,1-3H3
• InChIKey: QCQQEUGTYFHZIJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 3.150369
• LogD (pH = 7.4): 3.150369
• Log P: 3.150369
• 摩尔折射率: 97.5299 cm^3
• 极化性: 37.471027 Å^3
• 极化表面积: 49.85 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: 3
• 质子供体: 0
• Log P: 3.08
• LOG S: -4.34
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 4