9-[(4-fluoro-2-methylphenyl)methyl]-2-[2-(1H-imidazol-4-yl)ethyl]-2,9-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 731356
• 分子式: C22H29FN4O
• 平均质量: 384.4902632
• 单一同位素质量: 384.23253979
• SMILES: N1(C(=O)CCC2(C1)CCN(Cc1c(cc(cc1)F)C)CC2)CCc1nc[nH]c1
• Canonical SMILES: Fc1ccc(c(c1)C)CN1CCC2(CC1)CCC(=O)N(C2)CCc1c[nH]cn1
• InChI: InChI=1S/C22H29FN4O/c1-17-12-19(23)3-2-18(17)14-26-10-7-22(8-11-26)6-4-21(28)27(15-22)9-5-20-13-24-16-25-20/h2-3,12-13,16H,4-11,14-15H2,1H3,(H,24,25)
• InChIKey: YKRRRQBYVXMYRN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 9-[(4-fluoro-2-methylphenyl)methyl]-2-[2-(1H-imidazol-4-yl)ethyl]-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 9-[(4-fluoro-2-methylphenyl)methyl]-2-[2-(1H-imidazol-4-yl)ethyl]-2,9-diazaspiro[5.5]undecan-3-one
• 别名: 9-(4-fluoro-2-methylbenzyl)-2-[2-(1H-imidazol-4-yl)ethyl]-2,9-diazaspiro[5.5]undecan-3-one

理论计算性质

JChem

• Acid pKa: 13.101835
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.427965
• LogD (pH = 7.4): 1.017146
• Log P: 2.379797
• 摩尔折射率: 108.765 cm^3
• 极化性: 41.52909 Å^3
• 极化表面积: 52.23 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.28
• LOG S: -3.95
• 极化表面积: 52.23 Å^2
• 可自由旋转的化学键: 5