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

• ChemBase编号: 737075
• 分子式: C25H28ClN3O5
• 平均质量: 485.95992
• 单一同位素质量: 485.17174869
• SMILES: N1(C(=O)N(C2(C1=O)CCN(CC2)Cc1cc(c(cc1)O)Cl)CCc1ccccc1)CC(=O)OC
• Canonical SMILES: COC(=O)CN1C(=O)N(C2(C1=O)CCN(CC2)Cc1ccc(c(c1)Cl)O)CCc1ccccc1
• InChI: InChI=1S/C25H28ClN3O5/c1-34-22(31)17-28-23(32)25(29(24(28)33)12-9-18-5-3-2-4-6-18)10-13-27(14-11-25)16-19-7-8-21(30)20(26)15-19/h2-8,15,30H,9-14,16-17H2,1H3
• InChIKey: GQISWHXWIQIHAY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.186957
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.65787697
• LogD (pH = 7.4): 2.2686226
• Log P: 2.372988
• 摩尔折射率: 127.95 cm^3
• 极化性: 49.64849 Å^3
• 极化表面积: 90.39 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: 6
• 质子供体: 1
• Log P: 3.38
• LOG S: -5.0
• 极化表面积: 90.39 Å^2
• 可自由旋转的化学键: 7