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

• ChemBase编号: 428623
• 分子式: C26H39N3O4
• 平均质量: 457.60556
• 单一同位素质量: 457.29405674
• SMILES: N1(C(=O)N(C2(C1=O)CCN(CC2)CC1CCCCC1)CCCOC)Cc1ccc(cc1)OC
• Canonical SMILES: COCCCN1C(=O)N(C(=O)C21CCN(CC2)CC1CCCCC1)Cc1ccc(cc1)OC
• InChI: InChI=1S/C26H39N3O4/c1-32-18-6-15-29-25(31)28(20-22-9-11-23(33-2)12-10-22)24(30)26(29)13-16-27(17-14-26)19-21-7-4-3-5-8-21/h9-12,21H,3-8,13-20H2,1-2H3
• InChIKey: XTDDFWAJZNJMOE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-(cyclohexylmethyl)-3-[(4-methoxyphenyl)methyl]-1-(3-methoxypropyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• IUPAC传统名: 8-(cyclohexylmethyl)-3-[(4-methoxyphenyl)methyl]-1-(3-methoxypropyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• 别名: 8-(cyclohexylmethyl)-3-(4-methoxybenzyl)-1-(3-methoxypropyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.50795937
• LogD (pH = 7.4): 0.4495059
• Log P: 2.9461544
• 摩尔折射率: 129.0601 cm^3
• 极化性: 50.28633 Å^3
• 极化表面积: 62.32 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 3.58
• LOG S: -3.9
• 极化表面积: 62.32 Å^2
• 可自由旋转的化学键: 7