3-{2-oxo-2-[6-oxo-7-(pyridin-3-ylmethyl)-2,7-diazaspiro[4.5]decan-2-yl]ethyl}imidazolidine-2,4-dione

• ChemBase编号: 734566
• 分子式: C19H23N5O4
• 平均质量: 385.41702
• 单一同位素质量: 385.17500424
• SMILES: N1(C(=O)NCC1=O)CC(=O)N1CC2(C(=O)N(Cc3cnccc3)CCC2)CC1
• Canonical SMILES: O=C(N1CCC2(C1)CCCN(C2=O)Cc1cccnc1)CN1C(=O)CNC1=O
• InChI: InChI=1S/C19H23N5O4/c25-15-10-21-18(28)24(15)12-16(26)23-8-5-19(13-23)4-2-7-22(17(19)27)11-14-3-1-6-20-9-14/h1,3,6,9H,2,4-5,7-8,10-13H2,(H,21,28)
• InChIKey: BADUPLBIBXNFMD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{2-oxo-2-[6-oxo-7-(pyridin-3-ylmethyl)-2,7-diazaspiro[4.5]decan-2-yl]ethyl}imidazolidine-2,4-dione
• IUPAC传统名: 3-{2-oxo-2-[6-oxo-7-(pyridin-3-ylmethyl)-2,7-diazaspiro[4.5]decan-2-yl]ethyl}imidazolidine-2,4-dione
• 别名: 3-{2-oxo-2-[6-oxo-7-(3-pyridinylmethyl)-2,7-diazaspiro[4.5]dec-2-yl]ethyl}-2,4-imidazolidinedione

理论计算性质

JChem

• Acid pKa: 11.906332
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.7217165
• LogD (pH = 7.4): -1.6504649
• Log P: -1.6494418
• 摩尔折射率: 98.7116 cm^3
• 极化性: 37.965282 Å^3
• 极化表面积: 102.92 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -1.41
• LOG S: -0.82
• 极化表面积: 102.92 Å^2
• 可自由旋转的化学键: 4