1-(3-{7-[(2-fluoro-5-methoxyphenyl)methyl]-2,7-diazaspiro[4.5]decan-2-yl}-3-oxopropyl)-1,2,3,4-tetrahydropyrimidine-2,4-dione

• ChemBase编号: 314529
• 分子式: C23H29FN4O4
• 平均质量: 444.4991632
• 单一同位素质量: 444.21728365
• SMILES: [nH]1c(=O)n(ccc1=O)CCC(=O)N1CC2(CN(Cc3c(ccc(c3)OC)F)CCC2)CC1
• Canonical SMILES: COc1ccc(c(c1)CN1CCCC2(C1)CCN(C2)C(=O)CCn1ccc(=O)[nH]c1=O)F
• InChI: InChI=1S/C23H29FN4O4/c1-32-18-3-4-19(24)17(13-18)14-26-9-2-7-23(15-26)8-12-28(16-23)21(30)6-11-27-10-5-20(29)25-22(27)31/h3-5,10,13H,2,6-9,11-12,14-16H2,1H3,(H,25,29,31)
• InChIKey: QMMYCORLZLNAPX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(3-{7-[(2-fluoro-5-methoxyphenyl)methyl]-2,7-diazaspiro[4.5]decan-2-yl}-3-oxopropyl)-1,2,3,4-tetrahydropyrimidine-2,4-dione
• IUPAC传统名: 1-(3-{7-[(2-fluoro-5-methoxyphenyl)methyl]-2,7-diazaspiro[4.5]decan-2-yl}-3-oxopropyl)-3H-pyrimidine-2,4-dione
• 别名: 1-{3-[7-(2-fluoro-5-methoxybenzyl)-2,7-diazaspiro[4.5]dec-2-yl]-3-oxopropyl}-2,4(1H,3H)-pyrimidinedione

理论计算性质

JChem

• Acid pKa: 9.765907
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.2143265
• LogD (pH = 7.4): 0.49327725
• Log P: 0.9810767
• 摩尔折射率: 117.3394 cm^3
• 极化性: 44.76685 Å^3
• 极化表面积: 82.19 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.56
• LOG S: -2.73
• 极化表面积: 87.64 Å^2
• 可自由旋转的化学键: 5