3-benzyl-8-[1-(4-hydroxy-3-methoxyphenyl)propan-2-yl]-1-(3-methoxypropyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione

• ChemBase编号: 316344
• 分子式: C28H37N3O5
• 平均质量: 495.61048
• 单一同位素质量: 495.2733213
• SMILES: N1(C(=O)N(C2(C1=O)CCN(CC2)C(Cc1cc(c(cc1)O)OC)C)CCCOC)Cc1ccccc1
• Canonical SMILES: COCCCN1C(=O)N(C(=O)C21CCN(CC2)C(Cc1ccc(c(c1)OC)O)C)Cc1ccccc1
• InChI: InChI=1S/C28H37N3O5/c1-21(18-23-10-11-24(32)25(19-23)36-3)29-15-12-28(13-16-29)26(33)30(20-22-8-5-4-6-9-22)27(34)31(28)14-7-17-35-2/h4-6,8-11,19,21,32H,7,12-18,20H2,1-3H3
• InChIKey: VQUNKHIZSXAYLE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-benzyl-8-[1-(4-hydroxy-3-methoxyphenyl)propan-2-yl]-1-(3-methoxypropyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• IUPAC传统名: 3-benzyl-8-[1-(4-hydroxy-3-methoxyphenyl)propan-2-yl]-1-(3-methoxypropyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• 别名: 3-benzyl-8-[2-(4-hydroxy-3-methoxyphenyl)-1-methylethyl]-1-(3-methoxypropyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione

理论计算性质

JChem

• Acid pKa: 10.251287
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.20549883
• LogD (pH = 7.4): 1.4188539
• Log P: 2.7150342
• 摩尔折射率: 139.0824 cm^3
• 极化性: 53.77361 Å^3
• 极化表面积: 82.55 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 2.6
• LOG S: -4.1
• 极化表面积: 82.55 Å^2
• 可自由旋转的化学键: 8