9-{[5-fluoro-2-(1H-pyrazol-1-yl)phenyl]methyl}-1-methyl-1,4,9-triazaspiro[5.5]undecan-5-one

• ChemBase编号: 438001
• 分子式: C19H24FN5O
• 平均质量: 357.4251632
• 单一同位素质量: 357.19648863
• SMILES: C12(C(=O)NCCN1C)CCN(Cc1c(n3nccc3)ccc(c1)F)CC2
• Canonical SMILES: Fc1ccc(c(c1)CN1CCC2(CC1)N(C)CCNC2=O)n1cccn1
• InChI: InChI=1S/C19H24FN5O/c1-23-12-8-21-18(26)19(23)5-10-24(11-6-19)14-15-13-16(20)3-4-17(15)25-9-2-7-22-25/h2-4,7,9,13H,5-6,8,10-12,14H2,1H3,(H,21,26)
• InChIKey: AKWUKRCASRBCDD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 9-{[5-fluoro-2-(1H-pyrazol-1-yl)phenyl]methyl}-1-methyl-1,4,9-triazaspiro[5.5]undecan-5-one
• IUPAC传统名: 9-{[5-fluoro-2-(pyrazol-1-yl)phenyl]methyl}-1-methyl-1,4,9-triazaspiro[5.5]undecan-5-one
• 别名: 9-[5-fluoro-2-(1H-pyrazol-1-yl)benzyl]-1-methyl-1,4,9-triazaspiro[5.5]undecan-5-one

理论计算性质

JChem

• Acid pKa: 13.414951
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.1053743
• LogD (pH = 7.4): -0.031790435
• Log P: 1.1213081
• 摩尔折射率: 99.5042 cm^3
• 极化性: 38.276207 Å^3
• 极化表面积: 53.4 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.79
• LOG S: -2.48
• 极化表面积: 53.4 Å^2
• 可自由旋转的化学键: 3