5-[1-(4-methyl-2-oxopentanoyl)piperidin-4-yl]-3-(oxolan-2-ylmethyl)-5-propylimidazolidine-2,4-dione

• ChemBase编号: 327835
• 分子式: C22H35N3O5
• 平均质量: 421.5304
• 单一同位素质量: 421.25767124
• SMILES: N1(C(=O)NC(C1=O)(C1CCN(C(=O)C(=O)CC(C)C)CC1)CCC)CC1OCCC1
• Canonical SMILES: CCCC1(NC(=O)N(C1=O)CC1CCCO1)C1CCN(CC1)C(=O)C(=O)CC(C)C
• InChI: InChI=1S/C22H35N3O5/c1-4-9-22(20(28)25(21(29)23-22)14-17-6-5-12-30-17)16-7-10-24(11-8-16)19(27)18(26)13-15(2)3/h15-17H,4-14H2,1-3H3,(H,23,29)
• InChIKey: ZSILULCJTKVFQF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[1-(4-methyl-2-oxopentanoyl)piperidin-4-yl]-3-(oxolan-2-ylmethyl)-5-propylimidazolidine-2,4-dione
• IUPAC传统名: 5-[1-(4-methyl-2-oxopentanoyl)piperidin-4-yl]-3-(oxolan-2-ylmethyl)-5-propylimidazolidine-2,4-dione
• 别名: 5-[1-(4-methyl-2-oxopentanoyl)-4-piperidinyl]-5-propyl-3-(tetrahydro-2-furanylmethyl)-2,4-imidazolidinedione

理论计算性质

JChem

• Acid pKa: 11.387971
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.2395017
• LogD (pH = 7.4): 2.2394583
• Log P: 2.2395024
• 摩尔折射率: 111.4439 cm^3
• 极化性: 43.523453 Å^3
• 极化表面积: 96.02 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: 1.32
• LOG S: -4.68
• 极化表面积: 96.02 Å^2
• 可自由旋转的化学键: 5