1-ethyl-3-[3-(pyridin-3-yl)propyl]-8-[(2,4,5-trimethoxyphenyl)methyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione

• ChemBase编号: 379010
• 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(cc(c(c1)OC)OC)OC)CC2)CC)CCCc1cnccc1
• Canonical SMILES: CCN1C(=O)N(C(=O)C21CCN(CC2)Cc1cc(OC)c(cc1OC)OC)CCCc1cccnc1
• InChI: InChI=1S/C27H36N4O5/c1-5-31-26(33)30(13-7-9-20-8-6-12-28-18-20)25(32)27(31)10-14-29(15-11-27)19-21-16-23(35-3)24(36-4)17-22(21)34-2/h6,8,12,16-18H,5,7,9-11,13-15,19H2,1-4H3
• InChIKey: VZTPWNSZQHWRPK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-ethyl-3-[3-(pyridin-3-yl)propyl]-8-[(2,4,5-trimethoxyphenyl)methyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione
• IUPAC传统名: 1-ethyl-3-[3-(pyridin-3-yl)propyl]-8-[(2,4,5-trimethoxyphenyl)methyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione
• 别名: 1-ethyl-3-[3-(3-pyridinyl)propyl]-8-(2,4,5-trimethoxybenzyl)-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): -0.28310314
• LogD (pH = 7.4): 1.5420618
• Log P: 2.1003828
• 摩尔折射率: 136.8929 cm^3
• 极化性: 53.017162 Å^3
• 极化表面积: 84.44 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: 1.99
• LOG S: -3.72
• 极化表面积: 84.44 Å^2
• 可自由旋转的化学键: 6