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

• ChemBase编号: 330730
• 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)Cc1ncccc1)CCc1ccc(cc1)OC)CCOC
• Canonical SMILES: COCCN1C(=O)N(C2(C1=O)CCN(CC2)Cc1ccccn1)CCc1ccc(cc1)OC
• InChI: InChI=1S/C25H32N4O4/c1-32-18-17-28-23(30)25(11-15-27(16-12-25)19-21-5-3-4-13-26-21)29(24(28)31)14-10-20-6-8-22(33-2)9-7-20/h3-9,13H,10-12,14-19H2,1-2H3
• InChIKey: ZSEBTDORDIHDAC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2-methoxyethyl)-1-[2-(4-methoxyphenyl)ethyl]-8-(pyridin-2-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-2-ylmethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• 别名: 3-(2-methoxyethyl)-1-[2-(4-methoxyphenyl)ethyl]-8-(2-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): -0.27406377
• LogD (pH = 7.4): 1.332785
• Log P: 1.6488451
• 摩尔折射率: 125.1382 cm^3
• 极化性: 48.665607 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: -2.74
• 极化表面积: 75.21 Å^2
• 可自由旋转的化学键: 7