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

• ChemBase编号: 466342
• 分子式: C29H33N5O3
• 平均质量: 499.60402
• 单一同位素质量: 499.25833994
• SMILES: N1(C(=O)N(C2(C1=O)CCN(Cc1n(c3ncccc3)ccc1)CC2)CCOC)C1Cc2c(C1)cccc2
• Canonical SMILES: COCCN1C(=O)N(C(=O)C21CCN(CC2)Cc1cccn1c1ccccn1)C1Cc2c(C1)cccc2
• InChI: InChI=1S/C29H33N5O3/c1-37-18-17-33-28(36)34(25-19-22-7-2-3-8-23(22)20-25)27(35)29(33)11-15-31(16-12-29)21-24-9-6-14-32(24)26-10-4-5-13-30-26/h2-10,13-14,25H,11-12,15-21H2,1H3
• InChIKey: SUURUWZHAMCNIM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2,3-dihydro-1H-inden-2-yl)-1-(2-methoxyethyl)-8-{[1-(pyridin-2-yl)-1H-pyrrol-2-yl]methyl}-1,3,8-triazaspiro[4.5]decane-2,4-dione
• IUPAC传统名: 3-(2,3-dihydro-1H-inden-2-yl)-1-(2-methoxyethyl)-8-{[1-(pyridin-2-yl)pyrrol-2-yl]methyl}-1,3,8-triazaspiro[4.5]decane-2,4-dione
• 别名: 3-(2,3-dihydro-1H-inden-2-yl)-1-(2-methoxyethyl)-8-{[1-(2-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): 0.52991855
• LogD (pH = 7.4): 2.3006382
• Log P: 3.3006773
• 摩尔折射率: 152.1204 cm^3
• 极化性: 54.560314 Å^3
• 极化表面积: 70.91 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 2.73
• LOG S: -5.04
• 极化表面积: 70.91 Å^2
• 可自由旋转的化学键: 6