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

• ChemBase编号: 836050
• 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)Cc1ccc(cc1)OC)CC)CCCc1cnccc1
• Canonical SMILES: CCN1C(=O)N(C(=O)C21CCN(CC2)Cc1ccc(cc1)OC)CCCc1cccnc1
• InChI: InChI=1S/C25H32N4O3/c1-3-29-24(31)28(15-5-7-20-6-4-14-26-18-20)23(30)25(29)12-16-27(17-13-25)19-21-8-10-22(32-2)11-9-21/h4,6,8-11,14,18H,3,5,7,12-13,15-17,19H2,1-2H3
• InChIKey: KGGZXXLYKQSOFF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-ethyl-8-[(4-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-[(4-methoxyphenyl)methyl]-3-[3-(pyridin-3-yl)propyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione
• 别名: 1-ethyl-8-(4-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): -0.5292435
• LogD (pH = 7.4): 1.3175931
• Log P: 2.4157252
• 摩尔折射率: 123.9665 cm^3
• 极化性: 47.963974 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