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

• ChemBase编号: 667779
• 分子式: C28H34N4O3
• 平均质量: 474.59456
• 单一同位素质量: 474.26309097
• SMILES: N1(C(=O)N(C2(C1=O)CCN(Cc1cn(c3c1cccc3)C)CC2)CCCOC)Cc1ccccc1
• Canonical SMILES: COCCCN1C(=O)N(C(=O)C21CCN(CC2)Cc1cn(c2c1cccc2)C)Cc1ccccc1
• InChI: InChI=1S/C28H34N4O3/c1-29-20-23(24-11-6-7-12-25(24)29)21-30-16-13-28(14-17-30)26(33)31(19-22-9-4-3-5-10-22)27(34)32(28)15-8-18-35-2/h3-7,9-12,20H,8,13-19,21H2,1-2H3
• InChIKey: NFOCFCLZIGTMAE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-benzyl-1-(3-methoxypropyl)-8-[(1-methyl-1H-indol-3-yl)methyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione
• IUPAC传统名: 3-benzyl-1-(3-methoxypropyl)-8-[(1-methylindol-3-yl)methyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione
• 别名: 3-benzyl-1-(3-methoxypropyl)-8-[(1-methyl-1H-indol-3-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): -0.26023197
• LogD (pH = 7.4): 1.217476
• Log P: 3.0364535
• 摩尔折射率: 137.4477 cm^3
• 极化性: 54.007423 Å^3
• 极化表面积: 58.02 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: 5
• 质子供体: 0
• Log P: 3.42
• LOG S: -4.92
• 极化表面积: 58.02 Å^2
• 可自由旋转的化学键: 7