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

• ChemBase编号: 523816
• 分子式: C22H26N4O2
• 平均质量: 378.46744
• 单一同位素质量: 378.20557609
• SMILES: N1(C(=O)N(C2(C1=O)CCN(CC2)Cc1cnccc1)C)CCc1ccccc1
• Canonical SMILES: O=C1N(CCc2ccccc2)C(=O)C2(N1C)CCN(CC2)Cc1cccnc1
• InChI: InChI=1S/C22H26N4O2/c1-24-21(28)26(13-9-18-6-3-2-4-7-18)20(27)22(24)10-14-25(15-11-22)17-19-8-5-12-23-16-19/h2-8,12,16H,9-11,13-15,17H2,1H3
• InChIKey: YWDAWQYUYRHMMC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-3-(2-phenylethyl)-8-(pyridin-3-ylmethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• IUPAC传统名: 1-methyl-3-(2-phenylethyl)-8-(pyridin-3-ylmethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• 别名: 1-methyl-3-(2-phenylethyl)-8-(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): -0.8943625
• LogD (pH = 7.4): 0.87986976
• Log P: 1.77202
• 摩尔折射率: 108.1537 cm^3
• 极化性: 41.7627 Å^3
• 极化表面积: 56.75 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.43
• LOG S: -3.22
• 极化表面积: 56.75 Å^2
• 可自由旋转的化学键: 5