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

• ChemBase编号: 436928
• 分子式: C28H31N5O2
• 平均质量: 469.57804
• 单一同位素质量: 469.24777526
• SMILES: N1(C(=O)N(C2(C1=O)CCN(Cc1n(ccc1)c1cnccc1)CC2)CC)C1Cc2c(C1)cccc2
• Canonical SMILES: CCN1C(=O)N(C(=O)C21CCN(CC2)Cc1cccn1c1cccnc1)C1Cc2c(C1)cccc2
• InChI: InChI=1S/C28H31N5O2/c1-2-32-27(35)33(25-17-21-7-3-4-8-22(21)18-25)26(34)28(32)11-15-30(16-12-28)20-24-10-6-14-31(24)23-9-5-13-29-19-23/h3-10,13-14,19,25H,2,11-12,15-18,20H2,1H3
• InChIKey: MFIFRHOSXPGKPZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2,3-dihydro-1H-inden-2-yl)-1-ethyl-8-{[1-(pyridin-3-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-ethyl-8-{[1-(pyridin-3-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-ethyl-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): 0.20240909
• LogD (pH = 7.4): 2.0819995
• Log P: 3.1100032
• 摩尔折射率: 145.512 cm^3
• 极化性: 52.703945 Å^3
• 极化表面积: 61.68 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.99
• LOG S: -5.19
• 极化表面积: 61.68 Å^2
• 可自由旋转的化学键: 4