N-(3-carbamoyl-4-methoxyphenyl)-1,3-dimethyl-2,4-dioxo-1,3,8-triazaspiro[4.5]decane-8-carboxamide

• ChemBase编号: 445337
• 分子式: C18H23N5O5
• 平均质量: 389.40572
• 单一同位素质量: 389.16991886
• SMILES: N1(C(=O)N(C2(C1=O)CCN(C(=O)Nc1cc(C(=O)N)c(cc1)OC)CC2)C)C
• Canonical SMILES: COc1ccc(cc1C(=O)N)NC(=O)N1CCC2(CC1)N(C)C(=O)N(C2=O)C
• InChI: InChI=1S/C18H23N5O5/c1-21-15(25)18(22(2)17(21)27)6-8-23(9-7-18)16(26)20-11-4-5-13(28-3)12(10-11)14(19)24/h4-5,10H,6-9H2,1-3H3,(H2,19,24)(H,20,26)
• InChIKey: DDBQYRGVGNQKSO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(3-carbamoyl-4-methoxyphenyl)-1,3-dimethyl-2,4-dioxo-1,3,8-triazaspiro[4.5]decane-8-carboxamide
• IUPAC传统名: N-(3-carbamoyl-4-methoxyphenyl)-1,3-dimethyl-2,4-dioxo-1,3,8-triazaspiro[4.5]decane-8-carboxamide
• 别名: N-[3-(aminocarbonyl)-4-methoxyphenyl]-1,3-dimethyl-2,4-dioxo-1,3,8-triazaspiro[4.5]decane-8-carboxamide

理论计算性质

JChem

• Acid pKa: 13.175054
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.9203529
• LogD (pH = 7.4): -0.9203525
• Log P: -0.9203527
• 摩尔折射率: 101.275 cm^3
• 极化性: 37.542465 Å^3
• 极化表面积: 125.28 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: -0.97
• LOG S: -2.52
• 极化表面积: 125.28 Å^2
• 可自由旋转的化学键: 3