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

• ChemBase编号: 471225
• 分子式: C24H35N3O5
• 平均质量: 445.5518
• 单一同位素质量: 445.25767124
• SMILES: N1(C(=O)N(C2(C1=O)CCN(CC2)C1CCOCC1)CCCOC)Cc1ccc(cc1)OC
• Canonical SMILES: COCCCN1C(=O)N(C(=O)C21CCN(CC2)C1CCOCC1)Cc1ccc(cc1)OC
• InChI: InChI=1S/C24H35N3O5/c1-30-15-3-12-27-23(29)26(18-19-4-6-21(31-2)7-5-19)22(28)24(27)10-13-25(14-11-24)20-8-16-32-17-9-20/h4-7,20H,3,8-18H2,1-2H3
• InChIKey: JYQFUAVMTBEJFP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -2.5845895
• LogD (pH = 7.4): -1.277366
• Log P: 0.79305714
• 摩尔折射率: 121.7906 cm^3
• 极化性: 47.317684 Å^3
• 极化表面积: 71.55 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: 6
• 质子供体: 0
• Log P: 0.47
• LOG S: -2.07
• 极化表面积: 71.55 Å^2
• 可自由旋转的化学键: 6