2-[8-(1-methoxypropan-2-yl)-1-(3-methylbutyl)-2,4-dioxo-1,3,8-triazaspiro[4.5]decan-3-yl]acetamide

• ChemBase编号: 478040
• 分子式: C18H32N4O4
• 平均质量: 368.47108
• 单一同位素质量: 368.24235552
• SMILES: N1(C(=O)N(C2(C1=O)CCN(CC2)C(COC)C)CCC(C)C)CC(=O)N
• Canonical SMILES: COCC(N1CCC2(CC1)N(CCC(C)C)C(=O)N(C2=O)CC(=O)N)C
• InChI: InChI=1S/C18H32N4O4/c1-13(2)5-8-22-17(25)21(11-15(19)23)16(24)18(22)6-9-20(10-7-18)14(3)12-26-4/h13-14H,5-12H2,1-4H3,(H2,19,23)
• InChIKey: LVXMTQCIUOLNDH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[8-(1-methoxypropan-2-yl)-1-(3-methylbutyl)-2,4-dioxo-1,3,8-triazaspiro[4.5]decan-3-yl]acetamide
• IUPAC传统名: 2-[8-(1-methoxypropan-2-yl)-1-(3-methylbutyl)-2,4-dioxo-1,3,8-triazaspiro[4.5]decan-3-yl]acetamide
• 别名: 2-[8-(2-methoxy-1-methylethyl)-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: 15.83008
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -3.2154357
• LogD (pH = 7.4): -1.558936
• Log P: -0.096356735
• 摩尔折射率: 98.1217 cm^3
• 极化性: 38.325012 Å^3
• 极化表面积: 96.18 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.7
• LOG S: -1.48
• 极化表面积: 96.18 Å^2
• 可自由旋转的化学键: 6