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

• ChemBase编号: 446229
• 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(Cc1ncc[nH]1)CC2)Cc1cc(c(cc1)F)F
• Canonical SMILES: O=C1CC2(CN1Cc1ccc(c(c1)F)F)CCN(CC2)Cc1ncc[nH]1
• InChI: InChI=1S/C19H22F2N4O/c20-15-2-1-14(9-16(15)21)11-25-13-19(10-18(25)26)3-7-24(8-4-19)12-17-22-5-6-23-17/h1-2,5-6,9H,3-4,7-8,10-13H2,(H,22,23)
• InChIKey: IZHBDLYAXPNKHP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.61849
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.15642321
• LogD (pH = 7.4): 1.1397191
• Log P: 1.3191906
• 摩尔折射率: 94.489 cm^3
• 极化性: 35.80031 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: 1.51
• LOG S: -3.12
• 极化表面积: 52.23 Å^2
• 可自由旋转的化学键: 4