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

• ChemBase编号: 563575
• 分子式: C27H33N5O3
• 平均质量: 475.58262
• 单一同位素质量: 475.25833994
• SMILES: N1(C(=O)N(C2(C1=O)CCN(Cc1cn(c3c1cccc3)C)CC2)CCCOC)Cc1ncccc1
• Canonical SMILES: COCCCN1C(=O)N(C(=O)C21CCN(CC2)Cc1cn(c2c1cccc2)C)Cc1ccccn1
• InChI: InChI=1S/C27H33N5O3/c1-29-18-21(23-9-3-4-10-24(23)29)19-30-15-11-27(12-16-30)25(33)31(20-22-8-5-6-13-28-22)26(34)32(27)14-7-17-35-2/h3-6,8-10,13,18H,7,11-12,14-17,19-20H2,1-2H3
• InChIKey: JEXBNIDBTHBVDJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(3-methoxypropyl)-8-[(1-methyl-1H-indol-3-yl)methyl]-3-(pyridin-2-ylmethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• IUPAC传统名: 1-(3-methoxypropyl)-8-[(1-methylindol-3-yl)methyl]-3-(pyridin-2-ylmethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• 别名: 1-(3-methoxypropyl)-8-[(1-methyl-1H-indol-3-yl)methyl]-3-(2-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): -1.4135169
• LogD (pH = 7.4): 0.081055805
• Log P: 1.9002529
• 摩尔折射率: 134.7686 cm^3
• 极化性: 53.099796 Å^3
• 极化表面积: 70.91 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 1.92
• LOG S: -4.39
• 极化表面积: 70.91 Å^2
• 可自由旋转的化学键: 7