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

• ChemBase编号: 527975
• 分子式: C31H33N5O2
• 平均质量: 507.62602
• 单一同位素质量: 507.26342532
• SMILES: N1(C(=O)N(C2(C1=O)CCN(Cc1cn(c3c1cccc3)C)CC2)CCc1ccccc1)Cc1ncccc1
• Canonical SMILES: Cn1cc(c2c1cccc2)CN1CCC2(CC1)N(CCc1ccccc1)C(=O)N(C2=O)Cc1ccccn1
• InChI: InChI=1S/C31H33N5O2/c1-33-21-25(27-12-5-6-13-28(27)33)22-34-19-15-31(16-20-34)29(37)35(23-26-11-7-8-17-32-26)30(38)36(31)18-14-24-9-3-2-4-10-24/h2-13,17,21H,14-16,18-20,22-23H2,1H3
• InChIKey: HIXHAGBMHRHYFG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-[(1-methyl-1H-indol-3-yl)methyl]-1-(2-phenylethyl)-3-(pyridin-2-ylmethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• IUPAC传统名: 8-[(1-methylindol-3-yl)methyl]-1-(2-phenylethyl)-3-(pyridin-2-ylmethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• 别名: 8-[(1-methyl-1H-indol-3-yl)methyl]-1-(2-phenylethyl)-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): 0.5866333
• LogD (pH = 7.4): 2.081206
• Log P: 3.900403
• 摩尔折射率: 148.2273 cm^3
• 极化性: 58.345245 Å^3
• 极化表面积: 61.68 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 3.65
• LOG S: -6.36
• 极化表面积: 61.68 Å^2
• 可自由旋转的化学键: 7