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

• ChemBase编号: 726180
• 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)Cc1ccncc1)CCc1ccccc1)CCOC
• Canonical SMILES: COCCN1C(=O)N(C2(C1=O)CCN(CC2)Cc1ccncc1)CCc1ccccc1
• InChI: InChI=1S/C24H30N4O3/c1-31-18-17-27-22(29)24(28(23(27)30)14-9-20-5-3-2-4-6-20)10-15-26(16-11-24)19-21-7-12-25-13-8-21/h2-8,12-13H,9-11,14-19H2,1H3
• InChIKey: CXLNJXWDGNSLJN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

• LOG S: -2.75
• 极化表面积: 65.98 Å^2
• 可自由旋转的化学键: 7
• 质子受体: 5
• 质子供体: 0
• Log P: 1.7

JChem

• 摩尔折射率: 119.1972 cm^3
• 极化性: 46.139965 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
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.98317784
• LogD (pH = 7.4): 0.79179776
• Log P: 1.7250445