2-[4-(methoxymethyl)-5-methyl-1,2-oxazole-3-carbonyl]-7-(propan-2-yl)-2,7-diazaspiro[4.5]decan-6-one

• ChemBase编号: 829785
• 分子式: C18H27N3O4
• 平均质量: 349.42468
• 单一同位素质量: 349.20015636
• SMILES: c1(c(c(on1)C)COC)C(=O)N1CC2(C(=O)N(C(C)C)CCC2)CC1
• Canonical SMILES: COCc1c(C)onc1C(=O)N1CCC2(C1)CCCN(C2=O)C(C)C
• InChI: InChI=1S/C18H27N3O4/c1-12(2)21-8-5-6-18(17(21)23)7-9-20(11-18)16(22)15-14(10-24-4)13(3)25-19-15/h12H,5-11H2,1-4H3
• InChIKey: QZWAYBVLKPEOLY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[4-(methoxymethyl)-5-methyl-1,2-oxazole-3-carbonyl]-7-(propan-2-yl)-2,7-diazaspiro[4.5]decan-6-one
• IUPAC传统名: 7-isopropyl-2-[4-(methoxymethyl)-5-methyl-1,2-oxazole-3-carbonyl]-2,7-diazaspiro[4.5]decan-6-one
• 别名: 7-isopropyl-2-{[4-(methoxymethyl)-5-methyl-3-isoxazolyl]carbonyl}-2,7-diazaspiro[4.5]decan-6-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.82226354
• LogD (pH = 7.4): 0.822264
• Log P: 0.8222641
• 摩尔折射率: 94.4969 cm^3
• 极化性: 35.375473 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: -0.56
• LOG S: -2.58
• 极化表面积: 75.88 Å^2
• 可自由旋转的化学键: 4