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

• ChemBase编号: 674929
• 分子式: C18H27N3O4
• 平均质量: 349.42468
• 单一同位素质量: 349.20015636
• SMILES: c1(nc(oc1C)C)C(=O)N1CCC2(OC(=O)N(C2)C(CCC)C)CC1
• Canonical SMILES: CCCC(N1CC2(OC1=O)CCN(CC2)C(=O)c1nc(oc1C)C)C
• InChI: InChI=1S/C18H27N3O4/c1-5-6-12(2)21-11-18(25-17(21)23)7-9-20(10-8-18)16(22)15-13(3)24-14(4)19-15/h12H,5-11H2,1-4H3
• InChIKey: ARZOINWCSXEVRZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-(dimethyl-1,3-oxazole-4-carbonyl)-3-(pentan-2-yl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• IUPAC传统名: 8-(dimethyl-1,3-oxazole-4-carbonyl)-3-(pentan-2-yl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• 别名: 8-[(2,5-dimethyl-1,3-oxazol-4-yl)carbonyl]-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): 1.2873152
• LogD (pH = 7.4): 1.2873154
• Log P: 1.2873154
• 摩尔折射率: 92.4165 cm^3
• 极化性: 35.30446 Å^3
• 极化表面积: 75.88 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: 5
• 质子供体: 0
• Log P: 0.66
• LOG S: -2.31
• 极化表面积: 75.88 Å^2
• 可自由旋转的化学键: 4