8-[(2-chloro-6-fluorophenyl)methyl]-1-methyl-3-(pyridin-3-ylmethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione

• ChemBase编号: 759705
• 分子式: C21H22ClFN4O2
• 平均质量: 416.8763832
• 单一同位素质量: 416.14153186
• SMILES: N1(C(=O)N(C2(C1=O)CCN(Cc1c(F)cccc1Cl)CC2)C)Cc1cnccc1
• Canonical SMILES: O=C1N(Cc2cccnc2)C(=O)C2(N1C)CCN(CC2)Cc1c(F)cccc1Cl
• InChI: InChI=1S/C21H22ClFN4O2/c1-25-20(29)27(13-15-4-3-9-24-12-15)19(28)21(25)7-10-26(11-8-21)14-16-17(22)5-2-6-18(16)23/h2-6,9,12H,7-8,10-11,13-14H2,1H3
• InChIKey: HKIGOMSNRYSSHR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-[(2-chloro-6-fluorophenyl)methyl]-1-methyl-3-(pyridin-3-ylmethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• IUPAC传统名: 8-[(2-chloro-6-fluorophenyl)methyl]-1-methyl-3-(pyridin-3-ylmethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• 别名: 8-(2-chloro-6-fluorobenzyl)-1-methyl-3-(3-pyridinylmethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.34380555
• LogD (pH = 7.4): 1.9677591
• Log P: 2.2301054
• 摩尔折射率: 108.4199 cm^3
• 极化性: 41.510715 Å^3
• 极化表面积: 56.75 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: 1.95
• LOG S: -3.37
• 极化表面积: 56.75 Å^2
• 可自由旋转的化学键: 4