6-chloro-2-{2-[7-(2,2-dimethylpropyl)-2,7-diazaspiro[4.5]decan-2-yl]-2-oxoethyl}-2,3-dihydropyridazin-3-one

• ChemBase编号: 828192
• 分子式: C19H29ClN4O2
• 平均质量: 380.91216
• 单一同位素质量: 380.19790387
• SMILES: n1(nc(ccc1=O)Cl)CC(=O)N1CC2(CN(CC(C)(C)C)CCC2)CC1
• Canonical SMILES: O=C(N1CCC2(C1)CCCN(C2)CC(C)(C)C)Cn1nc(Cl)ccc1=O
• InChI: InChI=1S/C19H29ClN4O2/c1-18(2,3)12-22-9-4-7-19(13-22)8-10-23(14-19)17(26)11-24-16(25)6-5-15(20)21-24/h5-6H,4,7-14H2,1-3H3
• InChIKey: IKEZNHWBEOWHBA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-chloro-2-{2-[7-(2,2-dimethylpropyl)-2,7-diazaspiro[4.5]decan-2-yl]-2-oxoethyl}-2,3-dihydropyridazin-3-one
• IUPAC传统名: 6-chloro-2-{2-[7-(2,2-dimethylpropyl)-2,7-diazaspiro[4.5]decan-2-yl]-2-oxoethyl}pyridazin-3-one
• 别名: 6-chloro-2-{2-[7-(2,2-dimethylpropyl)-2,7-diazaspiro[4.5]dec-2-yl]-2-oxoethyl}-3(2H)-pyridazinone

理论计算性质

JChem

• Acid pKa: 15.6078
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.7569617
• LogD (pH = 7.4): -0.5508696
• Log P: 1.6511284
• 摩尔折射率: 104.2656 cm^3
• 极化性: 39.839058 Å^3
• 极化表面积: 56.22 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: 0
• Log P: 0.59
• LOG S: -2.86
• 极化表面积: 58.44 Å^2
• 可自由旋转的化学键: 4