3-(2-methoxyethyl)-1-[2-(4-methoxyphenyl)ethyl]-8-(pyridin-4-ylmethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione

• ChemBase编号: 568303
• 分子式: C25H32N4O4
• 平均质量: 452.54598
• 单一同位素质量: 452.24235552
• SMILES: N1(C(=O)N(C2(C1=O)CCN(CC2)Cc1ccncc1)CCc1ccc(cc1)OC)CCOC
• Canonical SMILES: COCCN1C(=O)N(C2(C1=O)CCN(CC2)Cc1ccncc1)CCc1ccc(cc1)OC
• InChI: InChI=1S/C25H32N4O4/c1-32-18-17-28-23(30)25(10-15-27(16-11-25)19-21-7-12-26-13-8-21)29(24(28)31)14-9-20-3-5-22(33-2)6-4-20/h3-8,12-13H,9-11,14-19H2,1-2H3
• InChIKey: KEEVPTDKYRIGRU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2-methoxyethyl)-1-[2-(4-methoxyphenyl)ethyl]-8-(pyridin-4-ylmethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• IUPAC传统名: 3-(2-methoxyethyl)-1-[2-(4-methoxyphenyl)ethyl]-8-(pyridin-4-ylmethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• 别名: 3-(2-methoxyethyl)-1-[2-(4-methoxyphenyl)ethyl]-8-(4-pyridinylmethyl)-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): -1.1408491
• LogD (pH = 7.4): 0.6341265
• Log P: 1.5673732
• 摩尔折射率: 125.6604 cm^3
• 极化性: 48.664528 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: 1.62
• LOG S: -2.51
• 极化表面积: 75.21 Å^2
• 可自由旋转的化学键: 7