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

• ChemBase编号: 841128
• 分子式: C27H29N5O2
• 平均质量: 455.55146
• 单一同位素质量: 455.23212519
• SMILES: N1(C(=O)N(C2(C1=O)CCN(CC2)Cc1cnccc1)CCc1ccccc1)Cc1cnccc1
• Canonical SMILES: O=C1N(Cc2cccnc2)C(=O)C2(N1CCc1ccccc1)CCN(CC2)Cc1cccnc1
• InChI: InChI=1S/C27H29N5O2/c33-25-27(11-16-30(17-12-27)20-23-8-4-13-28-18-23)32(15-10-22-6-2-1-3-7-22)26(34)31(25)21-24-9-5-14-29-19-24/h1-9,13-14,18-19H,10-12,15-17,20-21H2
• InChIKey: JYQYPRNQEVRKOD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-phenylethyl)-3,8-bis(pyridin-3-ylmethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• IUPAC传统名: 1-(2-phenylethyl)-3,8-bis(pyridin-3-ylmethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• 别名: 1-(2-phenylethyl)-3,8-bis(3-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): -0.42022192
• LogD (pH = 7.4): 1.425019
• Log P: 2.2788208
• 摩尔折射率: 130.6094 cm^3
• 极化性: 50.456665 Å^3
• 极化表面积: 69.64 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.7
• LOG S: -3.62
• 极化表面积: 69.64 Å^2
• 可自由旋转的化学键: 7