8-[2-(3-methyl-1,2-oxazol-5-yl)acetyl]-3-(pentan-2-yl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one

• ChemBase编号: 676893
• 分子式: C18H27N3O4
• 平均质量: 349.42468
• 单一同位素质量: 349.20015636
• SMILES: C1(=O)N(CC2(O1)CCN(C(=O)Cc1onc(c1)C)CC2)C(CCC)C
• Canonical SMILES: CCCC(N1CC2(OC1=O)CCN(CC2)C(=O)Cc1onc(c1)C)C
• InChI: InChI=1S/C18H27N3O4/c1-4-5-14(3)21-12-18(24-17(21)23)6-8-20(9-7-18)16(22)11-15-10-13(2)19-25-15/h10,14H,4-9,11-12H2,1-3H3
• InChIKey: OASYPXJOIPJARX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-[2-(3-methyl-1,2-oxazol-5-yl)acetyl]-3-(pentan-2-yl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• IUPAC传统名: 8-[2-(3-methyl-1,2-oxazol-5-yl)acetyl]-3-(pentan-2-yl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• 别名: 3-(1-methylbutyl)-8-[(3-methylisoxazol-5-yl)acetyl]-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): 1.0330249
• LogD (pH = 7.4): 1.0330297
• Log P: 1.0330297
• 摩尔折射率: 92.4511 cm^3
• 极化性: 35.57428 Å^3
• 极化表面积: 75.88 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.94
• LOG S: -3.4
• 极化表面积: 75.88 Å^2
• 可自由旋转的化学键: 5