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

• ChemBase编号: 577788
• 分子式: C25H32N4O4
• 平均质量: 452.54598
• 单一同位素质量: 452.24235552
• SMILES: N1(C(=O)N(C2(C1=O)CCN(CC2)Cc1cnccc1)CCCOC)Cc1ccc(cc1)OC
• Canonical SMILES: COCCCN1C(=O)N(C(=O)C21CCN(CC2)Cc1cccnc1)Cc1ccc(cc1)OC
• InChI: InChI=1S/C25H32N4O4/c1-32-16-4-13-29-24(31)28(19-20-6-8-22(33-2)9-7-20)23(30)25(29)10-14-27(15-11-25)18-21-5-3-12-26-17-21/h3,5-9,12,17H,4,10-11,13-16,18-19H2,1-2H3
• InChIKey: HYMJKLVTYNVQEW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(4-methoxyphenyl)methyl]-1-(3-methoxypropyl)-8-(pyridin-3-ylmethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• IUPAC传统名: 3-[(4-methoxyphenyl)methyl]-1-(3-methoxypropyl)-8-(pyridin-3-ylmethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• 别名: 3-(4-methoxybenzyl)-1-(3-methoxypropyl)-8-(3-pyridinylmethyl)-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): -1.2886388
• LogD (pH = 7.4): 0.48587126
• Log P: 1.3386717
• 摩尔折射率: 125.7708 cm^3
• 极化性: 48.662666 Å^3
• 极化表面积: 75.21 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: 6
• 质子供体: 0
• Log P: 1.39
• LOG S: -2.44
• 极化表面积: 75.21 Å^2
• 可自由旋转的化学键: 7