1-ethyl-3-[(3-methoxyphenyl)methyl]-8-(quinoxalin-5-ylmethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione

• ChemBase编号: 633619
• 分子式: C26H29N5O3
• 平均质量: 459.54016
• 单一同位素质量: 459.22703981
• SMILES: N1(C(=O)N(C2(C1=O)CCN(Cc1c3nccnc3ccc1)CC2)CC)Cc1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)CN1C(=O)N(C2(C1=O)CCN(CC2)Cc1cccc2c1nccn2)CC
• InChI: InChI=1S/C26H29N5O3/c1-3-31-25(33)30(17-19-6-4-8-21(16-19)34-2)24(32)26(31)10-14-29(15-11-26)18-20-7-5-9-22-23(20)28-13-12-27-22/h4-9,12-13,16H,3,10-11,14-15,17-18H2,1-2H3
• InChIKey: FVCKIPVTHZEKCN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-ethyl-3-[(3-methoxyphenyl)methyl]-8-(quinoxalin-5-ylmethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• IUPAC传统名: 1-ethyl-3-[(3-methoxyphenyl)methyl]-8-(quinoxalin-5-ylmethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• 别名: 1-ethyl-3-(3-methoxybenzyl)-8-(5-quinoxalinylmethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione

理论计算性质

JChem

• 极化性: 50.90414 Å^3
• 极化表面积: 78.87 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -0.8340054
• LogD (pH = 7.4): 0.8555618
• Log P: 2.2260003
• 摩尔折射率: 128.1598 cm^3

Provided by Chembridge

• 极化表面积: 78.87 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 6
• 质子供体: 0
• Log P: 2.18
• LOG S: -3.33