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

• ChemBase编号: 612511
• 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)Cc1cc(OC)ccc1)CC)CCCc1cnccc1
• Canonical SMILES: CCN1C(=O)N(C(=O)C21CCN(CC2)Cc1cccc(c1)OC)CCCc1cccnc1
• InChI: InChI=1S/C25H32N4O3/c1-3-29-24(31)28(14-6-9-20-8-5-13-26-18-20)23(30)25(29)11-15-27(16-12-25)19-21-7-4-10-22(17-21)32-2/h4-5,7-8,10,13,17-18H,3,6,9,11-12,14-16,19H2,1-2H3
• InChIKey: AILQPKKEMMFWEP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-ethyl-8-[(3-methoxyphenyl)methyl]-3-[3-(pyridin-3-yl)propyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione
• IUPAC传统名: 1-ethyl-8-[(3-methoxyphenyl)methyl]-3-[3-(pyridin-3-yl)propyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione
• 别名: 1-ethyl-8-(3-methoxybenzyl)-3-[3-(3-pyridinyl)propyl]-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): -0.53238326
• LogD (pH = 7.4): 1.3138728
• Log P: 2.4157252
• 摩尔折射率: 123.9665 cm^3
• 极化性: 47.96401 Å^3
• 极化表面积: 65.98 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: 2.25
• LOG S: -3.7
• 极化表面积: 65.98 Å^2
• 可自由旋转的化学键: 6