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

• ChemBase编号: 458071
• 分子式: C25H32N4O3
• 平均质量: 436.54658
• 单一同位素质量: 436.2474409
• SMILES: N1(C(=O)N(C2(C1=O)CCN(CC2)C(Cc1cnccc1)C)CC)Cc1cc(OC)ccc1
• Canonical SMILES: CCN1C(=O)N(C(=O)C21CCN(CC2)C(Cc1cccnc1)C)Cc1cccc(c1)OC
• InChI: InChI=1S/C25H32N4O3/c1-4-29-24(31)28(18-21-7-5-9-22(16-21)32-3)23(30)25(29)10-13-27(14-11-25)19(2)15-20-8-6-12-26-17-20/h5-9,12,16-17,19H,4,10-11,13-15,18H2,1-3H3
• InChIKey: QAZJODZLPBOBBH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-ethyl-3-[(3-methoxyphenyl)methyl]-8-[1-(pyridin-3-yl)propan-2-yl]-1,3,8-triazaspiro[4.5]decane-2,4-dione
• IUPAC传统名: 1-ethyl-3-[(3-methoxyphenyl)methyl]-8-[1-(pyridin-3-yl)propan-2-yl]-1,3,8-triazaspiro[4.5]decane-2,4-dione
• 别名: 1-ethyl-3-(3-methoxybenzyl)-8-[1-methyl-2-(3-pyridinyl)ethyl]-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): -0.79994667
• LogD (pH = 7.4): 0.83542657
• Log P: 2.3877316
• 摩尔折射率: 123.7843 cm^3
• 极化性: 47.888065 Å^3
• 极化表面积: 65.98 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.99
• LOG S: -2.88
• 极化表面积: 65.98 Å^2
• 可自由旋转的化学键: 5