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

• ChemBase编号: 819294
• 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(ccc1)c1cnccc1)CC2)CCOC)C1Cc2c(C1)cccc2
• Canonical SMILES: COCCN1C(=O)N(C(=O)C21CCN(CC2)Cc1cccn1c1cccnc1)C1Cc2c(C1)cccc2
• InChI: InChI=1S/C29H33N5O3/c1-37-17-16-33-28(36)34(26-18-22-6-2-3-7-23(22)19-26)27(35)29(33)10-14-31(15-11-29)21-25-9-5-13-32(25)24-8-4-12-30-20-24/h2-9,12-13,20,26H,10-11,14-19,21H2,1H3
• InChIKey: DXLNBWXGCRJOFH-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-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-(2-methoxyethyl)-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-(2-methoxyethyl)-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): -0.20137338
• LogD (pH = 7.4): 1.6782172
• Log P: 2.7062197
• 摩尔折射率: 151.8069 cm^3
• 极化性: 55.23321 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: -4.71
• 极化表面积: 70.91 Å^2
• 可自由旋转的化学键: 6