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

• ChemBase编号: 737951
• 分子式: C25H32N4O3
• 平均质量: 436.54658
• 单一同位素质量: 436.2474409
• SMILES: N1(C(=O)N(C2(C1=O)CCN(CC2)Cc1ncccc1)CC(C)C)Cc1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)CN1C(=O)N(C2(C1=O)CCN(CC2)Cc1ccccn1)CC(C)C
• InChI: InChI=1S/C25H32N4O3/c1-19(2)16-29-24(31)28(17-20-7-9-22(32-3)10-8-20)23(30)25(29)11-14-27(15-12-25)18-21-6-4-5-13-26-21/h4-10,13,19H,11-12,14-18H2,1-3H3
• InChIKey: KDTKBCOAUAHOAU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(4-methoxyphenyl)methyl]-1-(2-methylpropyl)-8-(pyridin-2-ylmethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• IUPAC传统名: 3-[(4-methoxyphenyl)methyl]-1-(2-methylpropyl)-8-(pyridin-2-ylmethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• 别名: 1-isobutyl-3-(4-methoxybenzyl)-8-(2-pyridinylmethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.72855383
• LogD (pH = 7.4): 2.3354025
• Log P: 2.6514626
• 摩尔折射率: 123.0839 cm^3
• 极化性: 47.962646 Å^3
• 极化表面积: 65.98 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.47
• LOG S: -3.36
• 极化表面积: 65.98 Å^2
• 可自由旋转的化学键: 5