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

• ChemBase编号: 352042
• 分子式: C26H34N4O4
• 平均质量: 466.57256
• 单一同位素质量: 466.25800559
• SMILES: N1(C(=O)N(C2(C1=O)CCN(Cc1c(c(OC)ccc1)OC)CC2)CC)CCCc1cnccc1
• Canonical SMILES: CCN1C(=O)N(C(=O)C21CCN(CC2)Cc1cccc(c1OC)OC)CCCc1cccnc1
• InChI: InChI=1S/C26H34N4O4/c1-4-30-25(32)29(15-7-9-20-8-6-14-27-18-20)24(31)26(30)12-16-28(17-13-26)19-21-10-5-11-22(33-2)23(21)34-3/h5-6,8,10-11,14,18H,4,7,9,12-13,15-17,19H2,1-3H3
• InChIKey: KRKGTWYGNMRJDR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-[(2,3-dimethoxyphenyl)methyl]-1-ethyl-3-[3-(pyridin-3-yl)propyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione
• IUPAC传统名: 8-[(2,3-dimethoxyphenyl)methyl]-1-ethyl-3-[3-(pyridin-3-yl)propyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione
• 别名: 8-(2,3-dimethoxybenzyl)-1-ethyl-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: 6
• 质子供体: 0
• LogD (pH = 5.5): -0.36801502
• LogD (pH = 7.4): 1.4934647
• Log P: 2.258054
• 摩尔折射率: 130.4297 cm^3
• 极化性: 50.48923 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: 1.99
• LOG S: -3.76
• 极化表面积: 75.21 Å^2
• 可自由旋转的化学键: 6