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

• ChemBase编号: 600459
• 分子式: C19H29N3O4
• 平均质量: 363.45126
• 单一同位素质量: 363.21580642
• SMILES: C1(=O)N(CC2(O1)CCN(C(=O)Cc1onc(c1)C)CC2)CC(CC)CC
• Canonical SMILES: CCC(CN1CC2(OC1=O)CCN(CC2)C(=O)Cc1onc(c1)C)CC
• InChI: InChI=1S/C19H29N3O4/c1-4-15(5-2)12-22-13-19(25-18(22)24)6-8-21(9-7-19)17(23)11-16-10-14(3)20-26-16/h10,15H,4-9,11-13H2,1-3H3
• InChIKey: RHMIXZHQLHFQAO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2-ethylbutyl)-8-[2-(3-methyl-1,2-oxazol-5-yl)acetyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• IUPAC传统名: 3-(2-ethylbutyl)-8-[2-(3-methyl-1,2-oxazol-5-yl)acetyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• 别名: 3-(2-ethylbutyl)-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): 1.4259914
• LogD (pH = 7.4): 1.4259962
• Log P: 1.4259962
• 摩尔折射率: 97.1049 cm^3
• 极化性: 37.405434 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: 2.48
• LOG S: -3.97
• 极化表面积: 75.88 Å^2
• 可自由旋转的化学键: 6