3-benzyl-8-(oxan-4-yl)-1-(2-phenylethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione

• ChemBase编号: 371313
• 分子式: C27H33N3O3
• 平均质量: 447.56922
• 单一同位素质量: 447.25219193
• SMILES: N1(C(=O)N(C2(C1=O)CCN(CC2)C1CCOCC1)CCc1ccccc1)Cc1ccccc1
• Canonical SMILES: O=C1N(Cc2ccccc2)C(=O)C2(N1CCc1ccccc1)CCN(CC2)C1CCOCC1
• InChI: InChI=1S/C27H33N3O3/c31-25-27(14-17-28(18-15-27)24-12-19-33-20-13-24)30(16-11-22-7-3-1-4-8-22)26(32)29(25)21-23-9-5-2-6-10-23/h1-10,24H,11-21H2
• InChIKey: ZHCSDKXPESYDMK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-benzyl-8-(oxan-4-yl)-1-(2-phenylethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• IUPAC传统名: 3-benzyl-8-(oxan-4-yl)-1-(2-phenylethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• 别名: 3-benzyl-1-(2-phenylethyl)-8-(tetrahydro-2H-pyran-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): -0.42676806
• LogD (pH = 7.4): 0.88045543
• Log P: 2.9508784
• 摩尔折射率: 128.7861 cm^3
• 极化性: 49.99332 Å^3
• 极化表面积: 53.09 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: 2.28
• LOG S: -3.99
• 极化表面积: 53.09 Å^2
• 可自由旋转的化学键: 6