3-benzyl-8-(1H-imidazol-2-ylmethyl)-1-(2-phenylethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione

• ChemBase编号: 599768
• 分子式: C26H29N5O2
• 平均质量: 443.54076
• 单一同位素质量: 443.23212519
• SMILES: N1(C(=O)N(C2(C1=O)CCN(Cc1ncc[nH]1)CC2)CCc1ccccc1)Cc1ccccc1
• Canonical SMILES: O=C1N(Cc2ccccc2)C(=O)C2(N1CCc1ccccc1)CCN(CC2)Cc1ncc[nH]1
• InChI: InChI=1S/C26H29N5O2/c32-24-26(12-17-29(18-13-26)20-23-27-14-15-28-23)31(16-11-21-7-3-1-4-8-21)25(33)30(24)19-22-9-5-2-6-10-22/h1-10,14-15H,11-13,16-20H2,(H,27,28)
• InChIKey: ZYJHRTBSENRJNU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-benzyl-8-(1H-imidazol-2-ylmethyl)-1-(2-phenylethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• IUPAC传统名: 3-benzyl-8-(1H-imidazol-2-ylmethyl)-1-(2-phenylethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• 别名: 3-benzyl-8-(1H-imidazol-2-ylmethyl)-1-(2-phenylethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione

理论计算性质

JChem

• Acid pKa: 12.618489
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.3529547
• LogD (pH = 7.4): 2.5394595
• Log P: 2.6688619
• 摩尔折射率: 127.205 cm^3
• 极化性: 49.070435 Å^3
• 极化表面积: 72.54 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: 4
• 质子供体: 1
• Log P: 2.52
• LOG S: -4.67
• 极化表面积: 72.54 Å^2
• 可自由旋转的化学键: 7