methyl 2-{8-[(2-chloro-6-fluorophenyl)methyl]-2,4-dioxo-1-(2-phenylethyl)-1,3,8-triazaspiro[4.5]decan-3-yl}acetate

• ChemBase编号: 572611
• 分子式: C25H27ClFN3O4
• 平均质量: 487.9509832
• 单一同位素质量: 487.16741226
• SMILES: N1(C(=O)N(C2(C1=O)CCN(Cc1c(F)cccc1Cl)CC2)CCc1ccccc1)CC(=O)OC
• Canonical SMILES: COC(=O)CN1C(=O)N(C2(C1=O)CCN(CC2)Cc1c(F)cccc1Cl)CCc1ccccc1
• InChI: InChI=1S/C25H27ClFN3O4/c1-34-22(31)17-29-23(32)25(30(24(29)33)13-10-18-6-3-2-4-7-18)11-14-28(15-12-25)16-19-20(26)8-5-9-21(19)27/h2-9H,10-17H2,1H3
• InChIKey: IAKJLZQZVTUCPR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 2-{8-[(2-chloro-6-fluorophenyl)methyl]-2,4-dioxo-1-(2-phenylethyl)-1,3,8-triazaspiro[4.5]decan-3-yl}acetate
• IUPAC传统名: methyl 2-{8-[(2-chloro-6-fluorophenyl)methyl]-2,4-dioxo-1-(2-phenylethyl)-1,3,8-triazaspiro[4.5]decan-3-yl}acetate
• 别名: methyl [8-(2-chloro-6-fluorobenzyl)-2,4-dioxo-1-(2-phenylethyl)-1,3,8-triazaspiro[4.5]dec-3-yl]acetate

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.5581475
• LogD (pH = 7.4): 3.1047337
• Log P: 3.3603163
• 摩尔折射率: 126.1855 cm^3
• 极化性: 48.716602 Å^3
• 极化表面积: 70.16 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 4.23
• LOG S: -4.69
• 极化表面积: 70.16 Å^2
• 可自由旋转的化学键: 7