N-({8-benzyl-1-oxa-8-azaspiro[4.5]decan-2-yl}methyl)-2-(4-oxo-3,4-dihydrophthalazin-1-yl)propanamide

• ChemBase编号: 369615
• 分子式: C27H32N4O3
• 平均质量: 460.56798
• 单一同位素质量: 460.2474409
• SMILES: c1(n[nH]c(=O)c2c1cccc2)C(C(=O)NCC1OC2(CCN(Cc3ccccc3)CC2)CC1)C
• Canonical SMILES: O=C(C(c1n[nH]c(=O)c2c1cccc2)C)NCC1CCC2(O1)CCN(CC2)Cc1ccccc1
• InChI: InChI=1S/C27H32N4O3/c1-19(24-22-9-5-6-10-23(22)26(33)30-29-24)25(32)28-17-21-11-12-27(34-21)13-15-31(16-14-27)18-20-7-3-2-4-8-20/h2-10,19,21H,11-18H2,1H3,(H,28,32)(H,30,33)
• InChIKey: AYIBRKSMBFRERF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({8-benzyl-1-oxa-8-azaspiro[4.5]decan-2-yl}methyl)-2-(4-oxo-3,4-dihydrophthalazin-1-yl)propanamide
• IUPAC传统名: N-({8-benzyl-1-oxa-8-azaspiro[4.5]decan-2-yl}methyl)-2-(4-oxo-3H-phthalazin-1-yl)propanamide
• 别名: N-[(8-benzyl-1-oxa-8-azaspiro[4.5]dec-2-yl)methyl]-2-(4-oxo-3,4-dihydro-1-phthalazinyl)propanamide

理论计算性质

JChem

• Acid pKa: 11.045336
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.23203957
• LogD (pH = 7.4): 1.478435
• Log P: 2.7806194
• 摩尔折射率: 131.8418 cm^3
• 极化性: 50.48859 Å^3
• 极化表面积: 83.03 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: 2
• Log P: 3.39
• LOG S: -5.48
• 极化表面积: 87.32 Å^2
• 可自由旋转的化学键: 6