4-[7-(cyclohexylmethyl)-2,7-diazaspiro[4.5]decane-2-carbonyl]-1,2-dihydrophthalazin-1-one

• ChemBase编号: 525702
• 分子式: C24H32N4O2
• 平均质量: 408.53648
• 单一同位素质量: 408.25252628
• SMILES: c1(n[nH]c(=O)c2c1cccc2)C(=O)N1CC2(CN(CC3CCCCC3)CCC2)CC1
• Canonical SMILES: O=C(c1n[nH]c(=O)c2c1cccc2)N1CCC2(C1)CCCN(C2)CC1CCCCC1
• InChI: InChI=1S/C24H32N4O2/c29-22-20-10-5-4-9-19(20)21(25-26-22)23(30)28-14-12-24(17-28)11-6-13-27(16-24)15-18-7-2-1-3-8-18/h4-5,9-10,18H,1-3,6-8,11-17H2,(H,26,29)
• InChIKey: QFDXMROOQPLSTL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[7-(cyclohexylmethyl)-2,7-diazaspiro[4.5]decane-2-carbonyl]-1,2-dihydrophthalazin-1-one
• IUPAC传统名: 4-[7-(cyclohexylmethyl)-2,7-diazaspiro[4.5]decane-2-carbonyl]-2H-phthalazin-1-one
• 别名: 4-{[7-(cyclohexylmethyl)-2,7-diazaspiro[4.5]dec-2-yl]carbonyl}-1(2H)-phthalazinone

理论计算性质

JChem

• Acid pKa: 10.891066
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.37246546
• LogD (pH = 7.4): 0.4424205
• Log P: 2.678672
• 摩尔折射率: 117.9334 cm^3
• 极化性: 44.99553 Å^3
• 极化表面积: 65.01 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: 1
• Log P: 2.98
• LOG S: -4.55
• 极化表面积: 69.3 Å^2
• 可自由旋转的化学键: 3