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

• ChemBase编号: 564817
• 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(c(cc1)F)F
• Canonical SMILES: O=C1CC2(CN1Cc1ccc(c(c1)F)F)CCN(CC2)Cc1c[nH]cn1
• InChI: InChI=1S/C19H22F2N4O/c20-16-2-1-14(7-17(16)21)10-25-12-19(8-18(25)26)3-5-24(6-4-19)11-15-9-22-13-23-15/h1-2,7,9,13H,3-6,8,10-12H2,(H,22,23)
• InChIKey: VUYYVTCHNBMUKQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(3,4-difluorophenyl)methyl]-8-(1H-imidazol-4-ylmethyl)-2,8-diazaspiro[4.5]decan-3-one
• IUPAC传统名: 2-[(3,4-difluorophenyl)methyl]-8-(1H-imidazol-4-ylmethyl)-2,8-diazaspiro[4.5]decan-3-one
• 别名: 2-(3,4-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: 35.79955 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: 1.01
• LOG S: -2.69
• 极化表面积: 52.23 Å^2
• 可自由旋转的化学键: 4