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

• ChemBase编号: 485701
• 分子式: C24H30N4O3
• 平均质量: 422.52
• 单一同位素质量: 422.23179084
• SMILES: N1(C(=O)N(C2(C1=O)CCN(CC2)Cc1ncccc1)CCc1ccccc1)CCOC
• Canonical SMILES: COCCN1C(=O)N(C2(C1=O)CCN(CC2)Cc1ccccn1)CCc1ccccc1
• InChI: InChI=1S/C24H30N4O3/c1-31-18-17-27-22(29)24(28(23(27)30)14-10-20-7-3-2-4-8-20)11-15-26(16-12-24)19-21-9-5-6-13-25-21/h2-9,13H,10-12,14-19H2,1H3
• InChIKey: YRFFXFUKZUFPSQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2-methoxyethyl)-1-(2-phenylethyl)-8-(pyridin-2-ylmethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• IUPAC传统名: 3-(2-methoxyethyl)-1-(2-phenylethyl)-8-(pyridin-2-ylmethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• 别名: 3-(2-methoxyethyl)-1-(2-phenylethyl)-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): -0.11639251
• LogD (pH = 7.4): 1.4904562
• Log P: 1.8065163
• 摩尔折射率: 118.675 cm^3
• 极化性: 46.141056 Å^3
• 极化表面积: 65.98 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.7
• LOG S: -2.98
• 极化表面积: 65.98 Å^2
• 可自由旋转的化学键: 7