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

• ChemBase编号: 605959
• 分子式: C28H35N5O3
• 平均质量: 489.6092
• 单一同位素质量: 489.27399001
• SMILES: N1(C(=O)N(C2(C1=O)CCN(Cc1c([nH]c3c1cccc3)C)CC2)CCOC)CCCc1cnccc1
• Canonical SMILES: COCCN1C(=O)N(C(=O)C21CCN(CC2)Cc1c(C)[nH]c2c1cccc2)CCCc1cccnc1
• InChI: InChI=1S/C28H35N5O3/c1-21-24(23-9-3-4-10-25(23)30-21)20-31-15-11-28(12-16-31)26(34)32(27(35)33(28)17-18-36-2)14-6-8-22-7-5-13-29-19-22/h3-5,7,9-10,13,19,30H,6,8,11-12,14-18,20H2,1-2H3
• InChIKey: DQHXQBJAEZVQPE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-methoxyethyl)-8-[(2-methyl-1H-indol-3-yl)methyl]-3-[3-(pyridin-3-yl)propyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione
• IUPAC传统名: 1-(2-methoxyethyl)-8-[(2-methyl-1H-indol-3-yl)methyl]-3-[3-(pyridin-3-yl)propyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione
• 别名: 1-(2-methoxyethyl)-8-[(2-methyl-1H-indol-3-yl)methyl]-3-[3-(3-pyridinyl)propyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione

理论计算性质

JChem

• Acid pKa: 16.183605
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.97654057
• LogD (pH = 7.4): 0.48738357
• Log P: 2.4679365
• 摩尔折射率: 140.0344 cm^3
• 极化性: 54.945465 Å^3
• 极化表面积: 81.77 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.52
• LOG S: -4.77
• 极化表面积: 81.77 Å^2
• 可自由旋转的化学键: 8