1-[2-(4-methoxyphenyl)ethyl]-3-methyl-8-[(3-phenoxyphenyl)methyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione

• ChemBase编号: 778531
• 分子式: C30H33N3O4
• 平均质量: 499.60072
• 单一同位素质量: 499.24710655
• SMILES: N1(C(=O)N(C2(C1=O)CCN(CC2)Cc1cc(Oc2ccccc2)ccc1)CCc1ccc(cc1)OC)C
• Canonical SMILES: COc1ccc(cc1)CCN1C(=O)N(C(=O)C21CCN(CC2)Cc1cccc(c1)Oc1ccccc1)C
• InChI: InChI=1S/C30H33N3O4/c1-31-28(34)30(33(29(31)35)18-15-23-11-13-25(36-2)14-12-23)16-19-32(20-17-30)22-24-7-6-10-27(21-24)37-26-8-4-3-5-9-26/h3-14,21H,15-20,22H2,1-2H3
• InChIKey: OTKCKJZXZWXWSI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-(4-methoxyphenyl)ethyl]-3-methyl-8-[(3-phenoxyphenyl)methyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione
• IUPAC传统名: 1-[2-(4-methoxyphenyl)ethyl]-3-methyl-8-[(3-phenoxyphenyl)methyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione
• 别名: 1-[2-(4-methoxyphenyl)ethyl]-3-methyl-8-(3-phenoxybenzyl)-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): 1.5372121
• LogD (pH = 7.4): 3.3017876
• Log P: 4.3323083
• 摩尔折射率: 143.0146 cm^3
• 极化性: 55.5075 Å^3
• 极化表面积: 62.32 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: 4.94
• LOG S: -5.13
• 极化表面积: 62.32 Å^2
• 可自由旋转的化学键: 7