6-methyl-2-(2-{2-methyl-4-phenyl-2,9-diazaspiro[5.5]undecan-9-yl}-2-oxoethyl)-2,3-dihydropyridazin-3-one

• ChemBase编号: 665897
• 分子式: C23H30N4O2
• 平均质量: 394.5099
• 单一同位素质量: 394.23687622
• SMILES: n1(nc(ccc1=O)C)CC(=O)N1CCC2(CC(CN(C2)C)c2ccccc2)CC1
• Canonical SMILES: CN1CC(CC2(C1)CCN(CC2)C(=O)Cn1nc(C)ccc1=O)c1ccccc1
• InChI: InChI=1S/C23H30N4O2/c1-18-8-9-21(28)27(24-18)16-22(29)26-12-10-23(11-13-26)14-20(15-25(2)17-23)19-6-4-3-5-7-19/h3-9,20H,10-17H2,1-2H3
• InChIKey: JYURSAXKCMLUHJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-methyl-2-(2-{2-methyl-4-phenyl-2,9-diazaspiro[5.5]undecan-9-yl}-2-oxoethyl)-2,3-dihydropyridazin-3-one
• IUPAC传统名: 6-methyl-2-(2-{2-methyl-4-phenyl-2,9-diazaspiro[5.5]undecan-9-yl}-2-oxoethyl)pyridazin-3-one
• 别名: 6-methyl-2-[2-(2-methyl-4-phenyl-2,9-diazaspiro[5.5]undec-9-yl)-2-oxoethyl]pyridazin-3(2H)-one

理论计算性质

JChem

• Acid pKa: 15.615194
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.9678173
• LogD (pH = 7.4): -0.586379
• Log P: 1.3803916
• 摩尔折射率: 115.1375 cm^3
• 极化性: 43.79983 Å^3
• 极化表面积: 56.22 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.48
• LOG S: -3.34
• 极化表面积: 58.44 Å^2
• 可自由旋转的化学键: 3