2-[(3,5-difluorophenyl)methyl]-8-(1H-imidazol-4-ylmethyl)-2,8-diazaspiro[4.5]decan-3-one

• ChemBase编号: 576182
• 分子式: C19H22F2N4O
• 平均质量: 360.4009864
• 单一同位素质量: 360.17616778
• SMILES: N1(C(=O)CC2(C1)CCN(Cc1nc[nH]c1)CC2)Cc1cc(cc(c1)F)F
• Canonical SMILES: Fc1cc(cc(c1)F)CN1CC2(CC1=O)CCN(CC2)Cc1c[nH]cn1
• InChI: InChI=1S/C19H22F2N4O/c20-15-5-14(6-16(21)7-15)10-25-12-19(8-18(25)26)1-3-24(4-2-19)11-17-9-22-13-23-17/h5-7,9,13H,1-4,8,10-12H2,(H,22,23)
• InChIKey: ABXVCBBJMSPOFI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(3,5-difluorophenyl)methyl]-8-(1H-imidazol-4-ylmethyl)-2,8-diazaspiro[4.5]decan-3-one
• IUPAC传统名: 2-[(3,5-difluorophenyl)methyl]-8-(1H-imidazol-4-ylmethyl)-2,8-diazaspiro[4.5]decan-3-one
• 别名: 2-(3,5-difluorobenzyl)-8-(1H-imidazol-4-ylmethyl)-2,8-diazaspiro[4.5]decan-3-one

理论计算性质

JChem

• Acid pKa: 12.908648
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.5833216
• LogD (pH = 7.4): 0.930243
• Log P: 1.3274962
• 摩尔折射率: 94.6398 cm^3
• 极化性: 35.801632 Å^3
• 极化表面积: 52.23 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: 3
• 质子供体: 1
• Log P: 1.14
• LOG S: -2.8
• 极化表面积: 52.23 Å^2
• 可自由旋转的化学键: 4