1-(2-methoxyethyl)-8-[(1-methyl-1H-indol-3-yl)methyl]-3-(pyridin-3-ylmethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione

• ChemBase编号: 597885
• 分子式: C26H31N5O3
• 平均质量: 461.55604
• 单一同位素质量: 461.24268988
• SMILES: N1(C(=O)N(C2(C1=O)CCN(Cc1cn(c3c1cccc3)C)CC2)CCOC)Cc1cnccc1
• Canonical SMILES: COCCN1C(=O)N(C(=O)C21CCN(CC2)Cc1cn(c2c1cccc2)C)Cc1cccnc1
• InChI: InChI=1S/C26H31N5O3/c1-28-18-21(22-7-3-4-8-23(22)28)19-29-12-9-26(10-13-29)24(32)30(17-20-6-5-11-27-16-20)25(33)31(26)14-15-34-2/h3-8,11,16,18H,9-10,12-15,17,19H2,1-2H3
• InChIKey: XGLKMQZPFIRAHG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-methoxyethyl)-8-[(1-methyl-1H-indol-3-yl)methyl]-3-(pyridin-3-ylmethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• IUPAC传统名: 1-(2-methoxyethyl)-8-[(1-methylindol-3-yl)methyl]-3-(pyridin-3-ylmethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• 别名: 1-(2-methoxyethyl)-8-[(1-methyl-1H-indol-3-yl)methyl]-3-(3-pyridinylmethyl)-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): -1.6095959
• LogD (pH = 7.4): -0.061156426
• Log P: 1.7588212
• 摩尔折射率: 130.4254 cm^3
• 极化性: 51.25636 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: 1.78
• LOG S: -3.12
• 极化表面积: 70.91 Å^2
• 可自由旋转的化学键: 6