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

• ChemBase编号: 833985
• 分子式: C20H25N5O2
• 平均质量: 367.4448
• 单一同位素质量: 367.20082507
• SMILES: N1(C(=O)N(C2(C1=O)CCN(Cc1n(ccc1)c1cnccc1)CC2)CC)C
• Canonical SMILES: CCN1C(=O)N(C(=O)C21CCN(CC2)Cc1cccn1c1cccnc1)C
• InChI: InChI=1S/C20H25N5O2/c1-3-25-19(27)22(2)18(26)20(25)8-12-23(13-9-20)15-17-7-5-11-24(17)16-6-4-10-21-14-16/h4-7,10-11,14H,3,8-9,12-13,15H2,1-2H3
• InChIKey: SQVOQKQFVGHSOD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-ethyl-3-methyl-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-ethyl-3-methyl-8-{[1-(pyridin-3-yl)pyrrol-2-yl]methyl}-1,3,8-triazaspiro[4.5]decane-2,4-dione
• 别名: 1-ethyl-3-methyl-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: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.910381
• LogD (pH = 7.4): -0.030790538
• Log P: 0.99721336
• 摩尔折射率: 113.1646 cm^3
• 极化性: 40.15327 Å^3
• 极化表面积: 61.68 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.09
• LOG S: -2.6
• 极化表面积: 61.68 Å^2
• 可自由旋转的化学键: 3