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

• ChemBase编号: 647369
• 分子式: C22H34N4O2S
• 平均质量: 418.59596
• 单一同位素质量: 418.24024735
• SMILES: N1(C(=O)N(C2(C1=O)CCN(CC2)C(CSC)C)CCC(C)C)Cc1cnccc1
• Canonical SMILES: CSCC(N1CCC2(CC1)C(=O)N(C(=O)N2CCC(C)C)Cc1cccnc1)C
• InChI: InChI=1S/C22H34N4O2S/c1-17(2)7-11-26-21(28)25(15-19-6-5-10-23-14-19)20(27)22(26)8-12-24(13-9-22)18(3)16-29-4/h5-6,10,14,17-18H,7-9,11-13,15-16H2,1-4H3
• InChIKey: VRBHKVBDLXVWON-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(3-methylbutyl)-8-[1-(methylsulfanyl)propan-2-yl]-3-(pyridin-3-ylmethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• IUPAC传统名: 1-(3-methylbutyl)-8-[1-(methylsulfanyl)propan-2-yl]-3-(pyridin-3-ylmethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• 别名: 1-(3-methylbutyl)-8-[1-methyl-2-(methylthio)ethyl]-3-(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): -0.7596447
• LogD (pH = 7.4): 0.8318449
• Log P: 2.578748
• 摩尔折射率: 118.753 cm^3
• 极化性: 46.28008 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: 2.44
• LOG S: -3.61
• 极化表面积: 56.75 Å^2
• 可自由旋转的化学键: 6