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

• ChemBase编号: 382688
• 分子式: C25H32N4O2
• 平均质量: 420.54718
• 单一同位素质量: 420.25252628
• SMILES: N1(C(=O)N(C2(C1=O)CCN(CC2)Cc1cnccc1)CCc1ccccc1)CC(C)C
• Canonical SMILES: CC(CN1C(=O)N(C2(C1=O)CCN(CC2)Cc1cccnc1)CCc1ccccc1)C
• InChI: InChI=1S/C25H32N4O2/c1-20(2)18-28-23(30)25(29(24(28)31)14-10-21-7-4-3-5-8-21)11-15-27(16-12-25)19-22-9-6-13-26-17-22/h3-9,13,17,20H,10-12,14-16,18-19H2,1-2H3
• InChIKey: AVHSJOONIPZGRP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.38901263
• LogD (pH = 7.4): 2.1635227
• Log P: 3.016323
• 摩尔折射率: 121.8979 cm^3
• 极化性: 47.289543 Å^3
• 极化表面积: 56.75 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: 4
• 质子供体: 0
• Log P: 2.88
• LOG S: -3.7
• 极化表面积: 56.75 Å^2
• 可自由旋转的化学键: 6