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

• ChemBase编号: 380040
• 分子式: C26H28N4O2
• 平均质量: 428.52612
• 单一同位素质量: 428.22122616
• SMILES: N1(C(=O)N(C2(C1=O)CCN(CC2)Cc1cnccc1)CC)Cc1c2c(ccc1)cccc2
• Canonical SMILES: CCN1C(=O)N(C(=O)C21CCN(CC2)Cc1cccnc1)Cc1cccc2c1cccc2
• InChI: InChI=1S/C26H28N4O2/c1-2-30-25(32)29(19-22-10-5-9-21-8-3-4-11-23(21)22)24(31)26(30)12-15-28(16-13-26)18-20-7-6-14-27-17-20/h3-11,14,17H,2,12-13,15-16,18-19H2,1H3
• InChIKey: XSWNDYUNGDVTFG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-ethyl-3-(naphthalen-1-ylmethyl)-8-(pyridin-3-ylmethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• IUPAC传统名: 1-ethyl-3-(naphthalen-1-ylmethyl)-8-(pyridin-3-ylmethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• 别名: 1-ethyl-3-(1-naphthylmethyl)-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): 0.20233285
• LogD (pH = 7.4): 1.9768429
• Log P: 2.8296435
• 摩尔折射率: 124.5975 cm^3
• 极化性: 49.28415 Å^3
• 极化表面积: 56.75 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.8
• LOG S: -3.5
• 极化表面积: 56.75 Å^2
• 可自由旋转的化学键: 4