8-(2-hydroxy-4-methylpentanoyl)-3-(3-methylbutyl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one

• ChemBase编号: 441237
• 分子式: C18H32N2O4
• 平均质量: 340.45768
• 单一同位素质量: 340.23620751
• SMILES: C1(=O)N(CC2(O1)CCN(C(=O)C(CC(C)C)O)CC2)CCC(C)C
• Canonical SMILES: CC(CCN1CC2(OC1=O)CCN(CC2)C(=O)C(CC(C)C)O)C
• InChI: InChI=1S/C18H32N2O4/c1-13(2)5-8-20-12-18(24-17(20)23)6-9-19(10-7-18)16(22)15(21)11-14(3)4/h13-15,21H,5-12H2,1-4H3
• InChIKey: ULXNSPQAEWIGGQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-(2-hydroxy-4-methylpentanoyl)-3-(3-methylbutyl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• IUPAC传统名: 8-(2-hydroxy-4-methylpentanoyl)-3-(3-methylbutyl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• 别名: 8-(2-hydroxy-4-methylpentanoyl)-3-(3-methylbutyl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one

理论计算性质

JChem

• Acid pKa: 13.164185
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.6588436
• LogD (pH = 7.4): 1.6588429
• Log P: 1.6588436
• 摩尔折射率: 91.8177 cm^3
• 极化性: 36.185814 Å^3
• 极化表面积: 70.08 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: 4
• 质子供体: 1
• Log P: 2.87
• LOG S: -4.13
• 极化表面积: 70.08 Å^2
• 可自由旋转的化学键: 6