8-(1-methyl-6-oxo-1,6-dihydropyridazine-3-carbonyl)-3-(2-phenylpropyl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one

• ChemBase编号: 537726
• 分子式: C22H26N4O4
• 平均质量: 410.46624
• 单一同位素质量: 410.19540533
• SMILES: c1(nn(c(=O)cc1)C)C(=O)N1CCC2(OC(=O)N(CC(c3ccccc3)C)C2)CC1
• Canonical SMILES: O=C1OC2(CN1CC(c1ccccc1)C)CCN(CC2)C(=O)c1ccc(=O)n(n1)C
• InChI: InChI=1S/C22H26N4O4/c1-16(17-6-4-3-5-7-17)14-26-15-22(30-21(26)29)10-12-25(13-11-22)20(28)18-8-9-19(27)24(2)23-18/h3-9,16H,10-15H2,1-2H3
• InChIKey: BVIURNFPQMAABT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-(1-methyl-6-oxo-1,6-dihydropyridazine-3-carbonyl)-3-(2-phenylpropyl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• IUPAC传统名: 8-(1-methyl-6-oxopyridazine-3-carbonyl)-3-(2-phenylpropyl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• 别名: 8-[(1-methyl-6-oxo-1,6-dihydropyridazin-3-yl)carbonyl]-3-(2-phenylpropyl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.5301245
• LogD (pH = 7.4): 1.5301247
• Log P: 1.5301247
• 摩尔折射率: 111.8503 cm^3
• 极化性: 42.448288 Å^3
• 极化表面积: 82.52 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: 5
• 质子供体: 0
• Log P: 0.94
• LOG S: -3.0
• 极化表面积: 84.74 Å^2
• 可自由旋转的化学键: 4