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

• ChemBase编号: 342786
• 分子式: C22H33N3O4
• 平均质量: 403.51512
• 单一同位素质量: 403.24710655
• SMILES: N1(C(=O)N(C2(C1=O)CCN(CC2)C(C)C)CCCOC)Cc1ccc(cc1)OC
• Canonical SMILES: COCCCN1C(=O)N(C(=O)C21CCN(CC2)C(C)C)Cc1ccc(cc1)OC
• InChI: InChI=1S/C22H33N3O4/c1-17(2)23-13-10-22(11-14-23)20(26)24(21(27)25(22)12-5-15-28-3)16-18-6-8-19(29-4)9-7-18/h6-9,17H,5,10-16H2,1-4H3
• InChIKey: BZNAETHCTGWXSI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(4-methoxyphenyl)methyl]-1-(3-methoxypropyl)-8-(propan-2-yl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• IUPAC传统名: 8-isopropyl-3-[(4-methoxyphenyl)methyl]-1-(3-methoxypropyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• 别名: 8-isopropyl-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): -1.6578555
• LogD (pH = 7.4): -0.13248464
• Log P: 1.605254
• 摩尔折射率: 112.4825 cm^3
• 极化性: 43.65468 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: 1.76
• LOG S: -2.3
• 极化表面积: 62.32 Å^2
• 可自由旋转的化学键: 5