8-[(3-chloro-4-hydroxyphenyl)methyl]-1-methyl-3-(2-phenylethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione

• ChemBase编号: 328197
• 分子式: C23H26ClN3O3
• 平均质量: 427.92384
• 单一同位素质量: 427.16626939
• SMILES: N1(C(=O)N(C2(C1=O)CCN(CC2)Cc1cc(c(cc1)O)Cl)C)CCc1ccccc1
• Canonical SMILES: O=C1N(CCc2ccccc2)C(=O)C2(N1C)CCN(CC2)Cc1ccc(c(c1)Cl)O
• InChI: InChI=1S/C23H26ClN3O3/c1-25-22(30)27(12-9-17-5-3-2-4-6-17)21(29)23(25)10-13-26(14-11-23)16-18-7-8-20(28)19(24)15-18/h2-8,15,28H,9-14,16H2,1H3
• InChIKey: IXAMXFLQBHHDTH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-[(3-chloro-4-hydroxyphenyl)methyl]-1-methyl-3-(2-phenylethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• IUPAC传统名: 8-[(3-chloro-4-hydroxyphenyl)methyl]-1-methyl-3-(2-phenylethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• 别名: 8-(3-chloro-4-hydroxybenzyl)-1-methyl-3-(2-phenylethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione

理论计算性质

JChem

• Acid pKa: 8.195356
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.0173712
• LogD (pH = 7.4): 2.6321387
• Log P: 2.7423491
• 摩尔折射率: 117.0963 cm^3
• 极化性: 45.161034 Å^3
• 极化表面积: 64.09 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: 1
• Log P: 2.94
• LOG S: -5.0
• 极化表面积: 64.09 Å^2
• 可自由旋转的化学键: 5