3-{2-oxo-2-[9-oxo-8-(pyridin-2-ylmethyl)-2,8-diazaspiro[5.5]undecan-2-yl]ethyl}imidazolidine-2,4-dione

• ChemBase编号: 542020
• 分子式: C20H25N5O4
• 平均质量: 399.4436
• 单一同位素质量: 399.19065431
• SMILES: N1(C(=O)NCC1=O)CC(=O)N1CC2(CN(C(=O)CC2)Cc2ncccc2)CCC1
• Canonical SMILES: O=C(N1CCCC2(C1)CCC(=O)N(C2)Cc1ccccn1)CN1C(=O)CNC1=O
• InChI: InChI=1S/C20H25N5O4/c26-16-5-7-20(14-24(16)11-15-4-1-2-8-21-15)6-3-9-23(13-20)18(28)12-25-17(27)10-22-19(25)29/h1-2,4,8H,3,5-7,9-14H2,(H,22,29)
• InChIKey: HNXRIWOLUBGKHU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{2-oxo-2-[9-oxo-8-(pyridin-2-ylmethyl)-2,8-diazaspiro[5.5]undecan-2-yl]ethyl}imidazolidine-2,4-dione
• IUPAC传统名: 3-{2-oxo-2-[9-oxo-8-(pyridin-2-ylmethyl)-2,8-diazaspiro[5.5]undecan-2-yl]ethyl}imidazolidine-2,4-dione
• 别名: 3-{2-oxo-2-[9-oxo-8-(pyridin-2-ylmethyl)-2,8-diazaspiro[5.5]undec-2-yl]ethyl}imidazolidine-2,4-dione

理论计算性质

JChem

• Acid pKa: 12.188446
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.4971147
• LogD (pH = 7.4): -1.4796628
• Log P: -1.4794282
• 摩尔折射率: 102.5846 cm^3
• 极化性: 39.794575 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: -1.15
• LOG S: -1.14
• 极化表面积: 102.92 Å^2
• 可自由旋转的化学键: 4