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

• ChemBase编号: 413537
• 分子式: C19H26N4O4
• 平均质量: 374.43414
• 单一同位素质量: 374.19540533
• SMILES: N1(C(=O)CCC2(C1)CCN(C(=O)Cc1c(=O)[nH][nH]c(=O)c1)CC2)CC1CC1
• Canonical SMILES: O=C(N1CCC2(CC1)CCC(=O)N(C2)CC1CC1)Cc1cc(=O)[nH][nH]c1=O
• InChI: InChI=1S/C19H26N4O4/c24-15-9-14(18(27)21-20-15)10-17(26)22-7-5-19(6-8-22)4-3-16(25)23(12-19)11-13-1-2-13/h9,13H,1-8,10-12H2,(H,20,24)(H,21,27)
• InChIKey: AQLRUISUHKMWMD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.273865
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.38856
• LogD (pH = 7.4): -1.3890672
• Log P: -1.388553
• 摩尔折射率: 97.9946 cm^3
• 极化性: 37.494335 Å^3
• 极化表面积: 98.82 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: 4
• 质子供体: 2
• Log P: 0.34
• LOG S: -3.53
• 极化表面积: 106.34 Å^2
• 可自由旋转的化学键: 4