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

• ChemBase编号: 759140
• 分子式: C25H32N4O2S
• 平均质量: 452.61218
• 单一同位素质量: 452.22459728
• SMILES: N1(C(=O)N(C2(C1=O)CCN(CC2)C(CSC)C)CCc1ccccc1)Cc1ncccc1
• Canonical SMILES: CSCC(N1CCC2(CC1)N(CCc1ccccc1)C(=O)N(C2=O)Cc1ccccn1)C
• InChI: InChI=1S/C25H32N4O2S/c1-20(19-32-2)27-16-12-25(13-17-27)23(30)28(18-22-10-6-7-14-26-22)24(31)29(25)15-11-21-8-4-3-5-9-21/h3-10,14,20H,11-13,15-19H2,1-2H3
• InChIKey: BXQNOGPQVIOXCI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-[1-(methylsulfanyl)propan-2-yl]-1-(2-phenylethyl)-3-(pyridin-2-ylmethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• IUPAC传统名: 8-[1-(methylsulfanyl)propan-2-yl]-1-(2-phenylethyl)-3-(pyridin-2-ylmethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• 别名: 8-[1-methyl-2-(methylthio)ethyl]-1-(2-phenylethyl)-3-(2-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): -0.22130862
• LogD (pH = 7.4): 1.3163148
• Log P: 3.062436
• 摩尔折射率: 129.1762 cm^3
• 极化性: 50.3501 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: 2.55
• LOG S: -4.27
• 极化表面积: 56.75 Å^2
• 可自由旋转的化学键: 7