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

• ChemBase编号: 360057
• 分子式: C29H32N4O2
• 平均质量: 468.58998
• 单一同位素质量: 468.25252628
• SMILES: N1(C(=O)N(C2(C1=O)CCN(CC2)CCc1ccccc1)CCc1ccccc1)Cc1cnccc1
• Canonical SMILES: O=C1N(Cc2cccnc2)C(=O)C2(N1CCc1ccccc1)CCN(CC2)CCc1ccccc1
• InChI: InChI=1S/C29H32N4O2/c34-27-29(15-20-31(21-16-29)18-13-24-8-3-1-4-9-24)33(19-14-25-10-5-2-6-11-25)28(35)32(27)23-26-12-7-17-30-22-26/h1-12,17,22H,13-16,18-21,23H2
• InChIKey: NVDKEHBJBOXWOE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1,8-bis(2-phenylethyl)-3-(pyridin-3-ylmethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• IUPAC传统名: 1,8-bis(2-phenylethyl)-3-(pyridin-3-ylmethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• 别名: 1,8-bis(2-phenylethyl)-3-(3-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): 0.45988494
• LogD (pH = 7.4): 2.0679743
• Log P: 3.7851543
• 摩尔折射率: 137.5213 cm^3
• 极化性: 53.132744 Å^3
• 极化表面积: 56.75 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: 4
• 质子供体: 0
• Log P: 3.33
• LOG S: -4.98
• 极化表面积: 56.75 Å^2
• 可自由旋转的化学键: 8