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

• ChemBase编号: 333601
• 分子式: C27H36N4O5
• 平均质量: 496.59854
• 单一同位素质量: 496.26857027
• SMILES: N1(C(=O)N(C2(C1=O)CCN(Cc1c(c(OC)ccc1)OC)CC2)CCOC)CCCc1cnccc1
• Canonical SMILES: COCCN1C(=O)N(C(=O)C21CCN(CC2)Cc1cccc(c1OC)OC)CCCc1cccnc1
• InChI: InChI=1S/C27H36N4O5/c1-34-18-17-31-26(33)30(14-6-8-21-7-5-13-28-19-21)25(32)27(31)11-15-29(16-12-27)20-22-9-4-10-23(35-2)24(22)36-3/h4-5,7,9-10,13,19H,6,8,11-12,14-18,20H2,1-3H3
• InChIKey: NNODCLOQQPUUBV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-[(2,3-dimethoxyphenyl)methyl]-1-(2-methoxyethyl)-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-(2-methoxyethyl)-3-[3-(pyridin-3-yl)propyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione
• 别名: 8-(2,3-dimethoxybenzyl)-1-(2-methoxyethyl)-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: 7
• 质子供体: 0
• LogD (pH = 5.5): -0.7717974
• LogD (pH = 7.4): 1.0896822
• Log P: 1.8542706
• 摩尔折射率: 136.7246 cm^3
• 极化性: 53.03397 Å^3
• 极化表面积: 84.44 Å^2
• 可自由旋转的化学键: 11
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: 1.74
• LOG S: -3.06
• 极化表面积: 84.44 Å^2
• 可自由旋转的化学键: 8