3-[3-(dimethylamino)propyl]-1-(2-phenylethyl)-8-(pyridin-2-ylmethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione

• ChemBase编号: 707840
• 分子式: C26H35N5O2
• 平均质量: 449.5884
• 单一同位素质量: 449.27907539
• SMILES: N1(C(=O)N(C2(C1=O)CCN(CC2)Cc1ncccc1)CCc1ccccc1)CCCN(C)C
• Canonical SMILES: CN(CCCN1C(=O)N(C2(C1=O)CCN(CC2)Cc1ccccn1)CCc1ccccc1)C
• InChI: InChI=1S/C26H35N5O2/c1-28(2)16-8-17-30-24(32)26(31(25(30)33)18-12-22-9-4-3-5-10-22)13-19-29(20-14-26)21-23-11-6-7-15-27-23/h3-7,9-11,15H,8,12-14,16-21H2,1-2H3
• InChIKey: PBCGSPPLMXYXMX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[3-(dimethylamino)propyl]-1-(2-phenylethyl)-8-(pyridin-2-ylmethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• IUPAC传统名: 3-[3-(dimethylamino)propyl]-1-(2-phenylethyl)-8-(pyridin-2-ylmethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• 别名: 3-[3-(dimethylamino)propyl]-1-(2-phenylethyl)-8-(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): -3.3143046
• LogD (pH = 7.4): -0.27558368
• Log P: 1.9320961
• 摩尔折射率: 130.516 cm^3
• 极化性: 50.65942 Å^3
• 极化表面积: 59.99 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: 0
• Log P: 2.12
• LOG S: -2.76
• 极化表面积: 59.99 Å^2
• 可自由旋转的化学键: 8