4-{2-[8-(2-methoxyethyl)-9-oxo-2,8-diazaspiro[5.5]undecan-2-yl]-2-oxoethyl}-1,2,3,6-tetrahydropyridazine-3,6-dione

• ChemBase编号: 662744
• 分子式: C18H26N4O5
• 平均质量: 378.42284
• 单一同位素质量: 378.19031995
• SMILES: c1(c(=O)[nH][nH]c(=O)c1)CC(=O)N1CC2(CN(C(=O)CC2)CCOC)CCC1
• Canonical SMILES: COCCN1CC2(CCCN(C2)C(=O)Cc2cc(=O)[nH][nH]c2=O)CCC1=O
• InChI: InChI=1S/C18H26N4O5/c1-27-8-7-22-12-18(5-3-15(22)24)4-2-6-21(11-18)16(25)10-13-9-14(23)19-20-17(13)26/h9H,2-8,10-12H2,1H3,(H,19,23)(H,20,26)
• InChIKey: KSUDAONAASVOGC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{2-[8-(2-methoxyethyl)-9-oxo-2,8-diazaspiro[5.5]undecan-2-yl]-2-oxoethyl}-1,2,3,6-tetrahydropyridazine-3,6-dione
• IUPAC传统名: 4-{2-[8-(2-methoxyethyl)-9-oxo-2,8-diazaspiro[5.5]undecan-2-yl]-2-oxoethyl}-1,2-dihydropyridazine-3,6-dione
• 别名: 4-{2-[8-(2-methoxyethyl)-9-oxo-2,8-diazaspiro[5.5]undec-2-yl]-2-oxoethyl}-1,2-dihydropyridazine-3,6-dione

理论计算性质

JChem

• Acid pKa: 10.365489
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.060204
• LogD (pH = 7.4): -2.0606148
• Log P: -2.0601983
• 摩尔折射率: 96.9421 cm^3
• 极化性: 37.116245 Å^3
• 极化表面积: 108.05 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: -0.42
• LOG S: -2.91
• 极化表面积: 115.57 Å^2
• 可自由旋转的化学键: 5