9-[(4-fluoro-3-methylphenyl)methyl]-2-[(5-methylpyrazin-2-yl)methyl]-2,9-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 456151
• 分子式: C23H29FN4O
• 平均质量: 396.5009632
• 单一同位素质量: 396.23253979
• SMILES: N1(C(=O)CCC2(C1)CCN(Cc1cc(c(cc1)F)C)CC2)Cc1ncc(nc1)C
• Canonical SMILES: Cc1ncc(nc1)CN1CC2(CCN(CC2)Cc2ccc(c(c2)C)F)CCC1=O
• InChI: InChI=1S/C23H29FN4O/c1-17-11-19(3-4-21(17)24)14-27-9-7-23(8-10-27)6-5-22(29)28(16-23)15-20-13-25-18(2)12-26-20/h3-4,11-13H,5-10,14-16H2,1-2H3
• InChIKey: ZDJRDZTXTVPLQI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 9-[(4-fluoro-3-methylphenyl)methyl]-2-[(5-methylpyrazin-2-yl)methyl]-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 9-[(4-fluoro-3-methylphenyl)methyl]-2-[(5-methylpyrazin-2-yl)methyl]-2,9-diazaspiro[5.5]undecan-3-one
• 别名: 9-(4-fluoro-3-methylbenzyl)-2-[(5-methylpyrazin-2-yl)methyl]-2,9-diazaspiro[5.5]undecan-3-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.9686104
• LogD (pH = 7.4): 0.7706498
• Log P: 1.9572796
• 摩尔折射率: 111.3885 cm^3
• 极化性: 42.84405 Å^3
• 极化表面积: 49.33 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: 4
• 质子供体: 0
• Log P: 2.07
• LOG S: -3.86
• 极化表面积: 49.33 Å^2
• 可自由旋转的化学键: 4