2-(8-{[5-(methoxymethyl)furan-2-yl]methyl}-1-(3-methylbutyl)-2,4-dioxo-1,3,8-triazaspiro[4.5]decan-3-yl)acetamide

• ChemBase编号: 556956
• 分子式: C21H32N4O5
• 平均质量: 420.50258
• 单一同位素质量: 420.23727014
• SMILES: N1(C(=O)N(C2(C1=O)CCN(Cc1oc(cc1)COC)CC2)CCC(C)C)CC(=O)N
• Canonical SMILES: COCc1ccc(o1)CN1CCC2(CC1)N(CCC(C)C)C(=O)N(C2=O)CC(=O)N
• InChI: InChI=1S/C21H32N4O5/c1-15(2)6-9-25-20(28)24(13-18(22)26)19(27)21(25)7-10-23(11-8-21)12-16-4-5-17(30-16)14-29-3/h4-5,15H,6-14H2,1-3H3,(H2,22,26)
• InChIKey: IOSQYXXBRIJTKR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(8-{[5-(methoxymethyl)furan-2-yl]methyl}-1-(3-methylbutyl)-2,4-dioxo-1,3,8-triazaspiro[4.5]decan-3-yl)acetamide
• IUPAC传统名: 2-(8-{[5-(methoxymethyl)furan-2-yl]methyl}-1-(3-methylbutyl)-2,4-dioxo-1,3,8-triazaspiro[4.5]decan-3-yl)acetamide
• 别名: 2-[8-{[5-(methoxymethyl)-2-furyl]methyl}-1-(3-methylbutyl)-2,4-dioxo-1,3,8-triazaspiro[4.5]dec-3-yl]acetamide

理论计算性质

JChem

• Acid pKa: 15.838068
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.4657896
• LogD (pH = 7.4): -0.6928192
• Log P: 0.11454137
• 摩尔折射率: 111.1075 cm^3
• 极化性: 42.95611 Å^3
• 极化表面积: 109.32 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 1.09
• LOG S: -1.91
• 极化表面积: 109.32 Å^2
• 可自由旋转的化学键: 7