8-[3-(dimethyl-1,2-oxazol-4-yl)propanoyl]-3-(pentan-2-yl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one

• ChemBase编号: 372442
• 分子式: C20H31N3O4
• 平均质量: 377.47784
• 单一同位素质量: 377.23145649
• SMILES: C1(=O)N(CC2(O1)CCN(C(=O)CCc1c(onc1C)C)CC2)C(CCC)C
• Canonical SMILES: CCCC(N1CC2(OC1=O)CCN(CC2)C(=O)CCc1c(C)noc1C)C
• InChI: InChI=1S/C20H31N3O4/c1-5-6-14(2)23-13-20(26-19(23)25)9-11-22(12-10-20)18(24)8-7-17-15(3)21-27-16(17)4/h14H,5-13H2,1-4H3
• InChIKey: MHVRRRBUIPNSBK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-[3-(dimethyl-1,2-oxazol-4-yl)propanoyl]-3-(pentan-2-yl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• IUPAC传统名: 8-[3-(dimethyl-1,2-oxazol-4-yl)propanoyl]-3-(pentan-2-yl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• 别名: 8-[3-(3,5-dimethylisoxazol-4-yl)propanoyl]-3-(1-methylbutyl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.7571045
• LogD (pH = 7.4): 1.7571579
• Log P: 1.7571586
• 摩尔折射率: 102.3243 cm^3
• 极化性: 39.16344 Å^3
• 极化表面积: 75.88 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.92
• LOG S: -4.45
• 极化表面积: 75.88 Å^2
• 可自由旋转的化学键: 6