N-[4-({1-[2-(4-methoxyphenyl)ethyl]-3-methyl-2,4-dioxo-1,3,8-triazaspiro[4.5]decan-8-yl}methyl)phenyl]acetamide

• ChemBase编号: 529865
• 分子式: C26H32N4O4
• 平均质量: 464.55668
• 单一同位素质量: 464.24235552
• SMILES: N1(C(=O)N(C2(C1=O)CCN(CC2)Cc1ccc(NC(=O)C)cc1)CCc1ccc(cc1)OC)C
• Canonical SMILES: COc1ccc(cc1)CCN1C(=O)N(C(=O)C21CCN(CC2)Cc1ccc(cc1)NC(=O)C)C
• InChI: InChI=1S/C26H32N4O4/c1-19(31)27-22-8-4-21(5-9-22)18-29-16-13-26(14-17-29)24(32)28(2)25(33)30(26)15-12-20-6-10-23(34-3)11-7-20/h4-11H,12-18H2,1-3H3,(H,27,31)
• InChIKey: NPGVREVRFOEHTB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[4-({1-[2-(4-methoxyphenyl)ethyl]-3-methyl-2,4-dioxo-1,3,8-triazaspiro[4.5]decan-8-yl}methyl)phenyl]acetamide
• IUPAC传统名: N-[4-({1-[2-(4-methoxyphenyl)ethyl]-3-methyl-2,4-dioxo-1,3,8-triazaspiro[4.5]decan-8-yl}methyl)phenyl]acetamide
• 别名: N-[4-({1-[2-(4-methoxyphenyl)ethyl]-3-methyl-2,4-dioxo-1,3,8-triazaspiro[4.5]dec-8-yl}methyl)phenyl]acetamide

理论计算性质

JChem

• Acid pKa: 14.355079
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.85748714
• LogD (pH = 7.4): 0.8813958
• Log P: 2.0697315
• 摩尔折射率: 131.6368 cm^3
• 极化性: 50.064934 Å^3
• 极化表面积: 82.19 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.86
• LOG S: -4.53
• 极化表面积: 82.19 Å^2
• 可自由旋转的化学键: 6