1-benzyl-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: 861639
• 分子式: C30H31N5O2
• 平均质量: 493.59944
• 单一同位素质量: 493.24777526
• SMILES: N1(C(=O)N(C2(C1=O)CCN(Cc1cn(c3c1cccc3)C)CC2)Cc1ccccc1)Cc1ncccc1
• Canonical SMILES: O=C1N(Cc2ccccn2)C(=O)C2(N1Cc1ccccc1)CCN(CC2)Cc1cn(c2c1cccc2)C
• InChI: InChI=1S/C30H31N5O2/c1-32-20-24(26-12-5-6-13-27(26)32)21-33-17-14-30(15-18-33)28(36)34(22-25-11-7-8-16-31-25)29(37)35(30)19-23-9-3-2-4-10-23/h2-13,16,20H,14-15,17-19,21-22H2,1H3
• InChIKey: FNEOZILPXBWIAO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-benzyl-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-benzyl-8-[(1-methylindol-3-yl)methyl]-3-(pyridin-2-ylmethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• 别名: 1-benzyl-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: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.29232776
• LogD (pH = 7.4): 1.7778971
• Log P: 3.6117418
• 摩尔折射率: 143.4723 cm^3
• 极化性: 56.4981 Å^3
• 极化表面积: 61.68 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 3.22
• LOG S: -5.75
• 极化表面积: 61.68 Å^2
• 可自由旋转的化学键: 6