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

• ChemBase编号: 553722
• 分子式: C26H32N4O2S
• 平均质量: 464.62288
• 单一同位素质量: 464.22459728
• SMILES: N1(C(=O)N(C2(C1=O)CCN(CC2)C1CCSCC1)CCc1ccccc1)Cc1cnccc1
• Canonical SMILES: O=C1N(Cc2cccnc2)C(=O)C2(N1CCc1ccccc1)CCN(CC2)C1CCSCC1
• InChI: InChI=1S/C26H32N4O2S/c31-24-26(11-15-28(16-12-26)23-9-17-33-18-10-23)30(14-8-21-5-2-1-3-6-21)25(32)29(24)20-22-7-4-13-27-19-22/h1-7,13,19,23H,8-12,14-18,20H2
• InChIKey: AONGPDGAWZLSSK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-phenylethyl)-3-(pyridin-3-ylmethyl)-8-(thian-4-yl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• IUPAC传统名: 1-(2-phenylethyl)-3-(pyridin-3-ylmethyl)-8-(thian-4-yl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• 别名: 1-(2-phenylethyl)-3-(3-pyridinylmethyl)-8-(tetrahydro-2H-thiopyran-4-yl)-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): -0.8512031
• LogD (pH = 7.4): 0.44058362
• Log P: 2.6246803
• 摩尔折射率: 132.6068 cm^3
• 极化性: 51.462536 Å^3
• 极化表面积: 56.75 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: 4
• 质子供体: 0
• Log P: 1.83
• LOG S: -4.33
• 极化表面积: 56.75 Å^2
• 可自由旋转的化学键: 6