(2-{7-[(2-fluoro-5-methoxyphenyl)methyl]-2,7-diazaspiro[4.5]decan-2-yl}-2-oxoethyl)urea

• ChemBase编号: 660074
• 分子式: C19H27FN4O3
• 平均质量: 378.4410832
• 单一同位素质量: 378.20671896
• SMILES: N1(C(=O)CNC(=O)N)CC2(CN(Cc3c(ccc(c3)OC)F)CCC2)CC1
• Canonical SMILES: COc1ccc(c(c1)CN1CCCC2(C1)CCN(C2)C(=O)CNC(=O)N)F
• InChI: InChI=1S/C19H27FN4O3/c1-27-15-3-4-16(20)14(9-15)11-23-7-2-5-19(12-23)6-8-24(13-19)17(25)10-22-18(21)26/h3-4,9H,2,5-8,10-13H2,1H3,(H3,21,22,26)
• InChIKey: YVWZXYBYDBJEPK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (2-{7-[(2-fluoro-5-methoxyphenyl)methyl]-2,7-diazaspiro[4.5]decan-2-yl}-2-oxoethyl)urea
• IUPAC传统名: 2-{7-[(2-fluoro-5-methoxyphenyl)methyl]-2,7-diazaspiro[4.5]decan-2-yl}-2-oxoethylurea
• 别名: N-{2-[7-(2-fluoro-5-methoxybenzyl)-2,7-diazaspiro[4.5]dec-2-yl]-2-oxoethyl}urea (non-preferred name)

理论计算性质

JChem

• Acid pKa: 14.808051
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.959875
• LogD (pH = 7.4): -0.25043446
• Log P: 0.23552112
• 摩尔折射率: 99.8133 cm^3
• 极化性: 38.28618 Å^3
• 极化表面积: 87.9 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: 4
• 质子供体: 2
• Log P: 1.31
• LOG S: -1.39
• 极化表面积: 87.9 Å^2
• 可自由旋转的化学键: 4