5,5-dimethyl-1-{2-[2-(6-methyl-1H-1,3-benzodiazol-2-yl)pyrrolidin-1-yl]-2-oxoethyl}imidazolidine-2,4-dione

• ChemBase编号: 389362
• 分子式: C19H23N5O3
• 平均质量: 369.41762
• 单一同位素质量: 369.18008962
• SMILES: N1(C(=O)NC(=O)C1(C)C)CC(=O)N1C(c2nc3c([nH]2)cc(cc3)C)CCC1
• Canonical SMILES: Cc1ccc2c(c1)[nH]c(n2)C1CCCN1C(=O)CN1C(=O)NC(=O)C1(C)C
• InChI: InChI=1S/C19H23N5O3/c1-11-6-7-12-13(9-11)21-16(20-12)14-5-4-8-23(14)15(25)10-24-18(27)22-17(26)19(24,2)3/h6-7,9,14H,4-5,8,10H2,1-3H3,(H,20,21)(H,22,26,27)
• InChIKey: WXZWLRHDGAKWJR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5,5-dimethyl-1-{2-[2-(6-methyl-1H-1,3-benzodiazol-2-yl)pyrrolidin-1-yl]-2-oxoethyl}imidazolidine-2,4-dione
• IUPAC传统名: 5,5-dimethyl-1-{2-[2-(5-methyl-3H-1,3-benzodiazol-2-yl)pyrrolidin-1-yl]-2-oxoethyl}imidazolidine-2,4-dione
• 别名: 5,5-dimethyl-1-{2-[2-(6-methyl-1H-benzimidazol-2-yl)-1-pyrrolidinyl]-2-oxoethyl}-2,4-imidazolidinedione

理论计算性质

JChem

• Acid pKa: 10.129778
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.9461449
• LogD (pH = 7.4): 1.1051418
• Log P: 1.1084515
• 摩尔折射率: 98.0278 cm^3
• 极化性: 38.84516 Å^3
• 极化表面积: 98.4 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: 4
• 质子供体: 2
• Log P: 1.44
• LOG S: -3.12
• 极化表面积: 98.4 Å^2
• 可自由旋转的化学键: 3