1-(2-methoxyethyl)-3-(2-phenylethyl)-8-{[1-(pyridin-3-yl)-1H-pyrrol-2-yl]methyl}-1,3,8-triazaspiro[4.5]decane-2,4-dione

• ChemBase编号: 667905
• 分子式: C28H33N5O3
• 平均质量: 487.59332
• 单一同位素质量: 487.25833994
• SMILES: N1(C(=O)N(C2(C1=O)CCN(Cc1n(ccc1)c1cnccc1)CC2)CCOC)CCc1ccccc1
• Canonical SMILES: COCCN1C(=O)N(C(=O)C21CCN(CC2)Cc1cccn1c1cccnc1)CCc1ccccc1
• InChI: InChI=1S/C28H33N5O3/c1-36-20-19-33-27(35)32(16-11-23-7-3-2-4-8-23)26(34)28(33)12-17-30(18-13-28)22-25-10-6-15-31(25)24-9-5-14-29-21-24/h2-10,14-15,21H,11-13,16-20,22H2,1H3
• InChIKey: YIHFGHSCRFYUEL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-methoxyethyl)-3-(2-phenylethyl)-8-{[1-(pyridin-3-yl)-1H-pyrrol-2-yl]methyl}-1,3,8-triazaspiro[4.5]decane-2,4-dione
• IUPAC传统名: 1-(2-methoxyethyl)-3-(2-phenylethyl)-8-{[1-(pyridin-3-yl)pyrrol-2-yl]methyl}-1,3,8-triazaspiro[4.5]decane-2,4-dione
• 别名: 1-(2-methoxyethyl)-3-(2-phenylethyl)-8-{[1-(3-pyridinyl)-1H-pyrrol-2-yl]methyl}-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): -0.30102906
• LogD (pH = 7.4): 1.5785615
• Log P: 2.6065643
• 摩尔折射率: 148.8271 cm^3
• 极化性: 54.123592 Å^3
• 极化表面积: 70.91 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 2.94
• LOG S: -4.35
• 极化表面积: 70.91 Å^2
• 可自由旋转的化学键: 8