2-(4-methyl-1-oxo-1,2-dihydrophthalazin-2-yl)-N-({8-[(2-methylphenyl)methyl]-1-oxa-8-azaspiro[4.5]decan-2-yl}methyl)acetamide

• ChemBase编号: 865074
• 分子式: C28H34N4O3
• 平均质量: 474.59456
• 单一同位素质量: 474.26309097
• SMILES: n1(nc(c2c(c1=O)cccc2)C)CC(=O)NCC1OC2(CCN(Cc3c(C)cccc3)CC2)CC1
• Canonical SMILES: O=C(Cn1nc(C)c2c(c1=O)cccc2)NCC1CCC2(O1)CCN(CC2)Cc1ccccc1C
• InChI: InChI=1S/C28H34N4O3/c1-20-7-3-4-8-22(20)18-31-15-13-28(14-16-31)12-11-23(35-28)17-29-26(33)19-32-27(34)25-10-6-5-9-24(25)21(2)30-32/h3-10,23H,11-19H2,1-2H3,(H,29,33)
• InChIKey: IILFYCARQVLIEZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-methyl-1-oxo-1,2-dihydrophthalazin-2-yl)-N-({8-[(2-methylphenyl)methyl]-1-oxa-8-azaspiro[4.5]decan-2-yl}methyl)acetamide
• IUPAC传统名: 2-(4-methyl-1-oxophthalazin-2-yl)-N-({8-[(2-methylphenyl)methyl]-1-oxa-8-azaspiro[4.5]decan-2-yl}methyl)acetamide
• 别名: N-{[8-(2-methylbenzyl)-1-oxa-8-azaspiro[4.5]dec-2-yl]methyl}-2-(4-methyl-1-oxo-2(1H)-phthalazinyl)acetamide

理论计算性质

JChem

• Acid pKa: 14.981941
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.42595276
• LogD (pH = 7.4): 1.2944854
• Log P: 2.5604854
• 摩尔折射率: 136.9457 cm^3
• 极化性: 52.253185 Å^3
• 极化表面积: 74.24 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.07
• LOG S: -6.29
• 极化表面积: 76.46 Å^2
• 可自由旋转的化学键: 6