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

• ChemBase编号: 686641
• 分子式: C19H29N5O4
• 平均质量: 391.46466
• 单一同位素质量: 391.22195443
• SMILES: c1(c(=O)[nH][nH]c(=O)c1)CC(=O)N1CC2(CN(C(=O)CC2)CCN(C)C)CCC1
• Canonical SMILES: CN(CCN1CC2(CCCN(C2)C(=O)Cc2cc(=O)[nH][nH]c2=O)CCC1=O)C
• InChI: InChI=1S/C19H29N5O4/c1-22(2)8-9-24-13-19(6-4-16(24)26)5-3-7-23(12-19)17(27)11-14-10-15(25)20-21-18(14)28/h10H,3-9,11-13H2,1-2H3,(H,20,25)(H,21,28)
• InChIKey: SXFITTKCQHFJME-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(2-{8-[2-(dimethylamino)ethyl]-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-(dimethylamino)ethyl]-9-oxo-2,8-diazaspiro[5.5]undecan-2-yl}-2-oxoethyl)-1,2-dihydropyridazine-3,6-dione
• 别名: 4-(2-{8-[2-(dimethylamino)ethyl]-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: 10.370917
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -4.849069
• LogD (pH = 7.4): -3.0941117
• Log P: -1.9945784
• 摩尔折射率: 103.9177 cm^3
• 极化性: 39.73725 Å^3
• 极化表面积: 102.06 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: -0.28
• LOG S: -3.12
• 极化表面积: 109.58 Å^2
• 可自由旋转的化学键: 5