4-{7-[(2,3-difluorophenyl)methyl]-2,7-diazaspiro[4.5]decane-2-carbonyl}-1,2-dihydrophthalazin-1-one

• ChemBase编号: 434056
• 分子式: C24H24F2N4O2
• 平均质量: 438.4697664
• 单一同位素质量: 438.18673247
• SMILES: c1(n[nH]c(=O)c2c1cccc2)C(=O)N1CC2(CN(Cc3c(c(F)ccc3)F)CCC2)CC1
• Canonical SMILES: Fc1c(cccc1F)CN1CCCC2(C1)CCN(C2)C(=O)c1n[nH]c(=O)c2c1cccc2
• InChI: InChI=1S/C24H24F2N4O2/c25-19-8-3-5-16(20(19)26)13-29-11-4-9-24(14-29)10-12-30(15-24)23(32)21-17-6-1-2-7-18(17)22(31)28-27-21/h1-3,5-8H,4,9-15H2,(H,28,31)
• InChIKey: IBPCBSRTSXPYPK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{7-[(2,3-difluorophenyl)methyl]-2,7-diazaspiro[4.5]decane-2-carbonyl}-1,2-dihydrophthalazin-1-one
• IUPAC传统名: 4-{7-[(2,3-difluorophenyl)methyl]-2,7-diazaspiro[4.5]decane-2-carbonyl}-2H-phthalazin-1-one
• 别名: 4-{[7-(2,3-difluorobenzyl)-2,7-diazaspiro[4.5]dec-2-yl]carbonyl}-1(2H)-phthalazinone

理论计算性质

JChem

• Acid pKa: 10.80976
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.0642933
• LogD (pH = 7.4): 2.673808
• Log P: 2.992697
• 摩尔折射率: 117.2338 cm^3
• 极化性: 43.643806 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: 2.46
• LOG S: -4.69
• 极化表面积: 69.3 Å^2
• 可自由旋转的化学键: 3