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

• ChemBase编号: 657162
• 分子式: C15H22N4O3
• 平均质量: 306.36018
• 单一同位素质量: 306.16919058
• SMILES: n1(CC(=O)N2CCC3(CC2)CCNCC3)[nH]c(=O)ccc1=O
• Canonical SMILES: O=C(N1CCC2(CC1)CCNCC2)Cn1[nH]c(=O)ccc1=O
• InChI: InChI=1S/C15H22N4O3/c20-12-1-2-13(21)19(17-12)11-14(22)18-9-5-15(6-10-18)3-7-16-8-4-15/h1-2,16H,3-11H2,(H,17,20)
• InChIKey: XEHQFYCRQBIREJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.951973
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -4.804485
• LogD (pH = 7.4): -4.31002
• Log P: -2.1663923
• 摩尔折射率: 81.6442 cm^3
• 极化性: 31.139132 Å^3
• 极化表面积: 81.75 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: -0.87
• LOG S: -2.0
• 极化表面积: 87.2 Å^2
• 可自由旋转的化学键: 2