1-(2-{7-cyclopentyl-6-oxo-2,7-diazaspiro[4.5]decan-2-yl}-2-oxoethyl)imidazolidine-2,4-dione

• ChemBase编号: 507161
• 分子式: C18H26N4O4
• 平均质量: 362.42344
• 单一同位素质量: 362.19540533
• SMILES: C1(=O)NC(=O)CN1CC(=O)N1CC2(C(=O)N(C3CCCC3)CCC2)CC1
• Canonical SMILES: O=C1NC(=O)N(C1)CC(=O)N1CCC2(C1)CCCN(C2=O)C1CCCC1
• InChI: InChI=1S/C18H26N4O4/c23-14-10-21(17(26)19-14)11-15(24)20-9-7-18(12-20)6-3-8-22(16(18)25)13-4-1-2-5-13/h13H,1-12H2,(H,19,23,26)
• InChIKey: QLBAGIJTSKKDNS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-{7-cyclopentyl-6-oxo-2,7-diazaspiro[4.5]decan-2-yl}-2-oxoethyl)imidazolidine-2,4-dione
• IUPAC传统名: 1-(2-{7-cyclopentyl-6-oxo-2,7-diazaspiro[4.5]decan-2-yl}-2-oxoethyl)imidazolidine-2,4-dione
• 别名: 1-[2-(7-cyclopentyl-6-oxo-2,7-diazaspiro[4.5]dec-2-yl)-2-oxoethyl]imidazolidine-2,4-dione

理论计算性质

JChem

• Acid pKa: 9.617745
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.80157536
• LogD (pH = 7.4): -0.8041333
• Log P: -0.8015407
• 摩尔折射率: 92.6691 cm^3
• 极化性: 35.915333 Å^3
• 极化表面积: 90.03 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: 1
• Log P: 0.06
• LOG S: -3.2
• 极化表面积: 90.03 Å^2
• 可自由旋转的化学键: 3