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

• ChemBase编号: 834982
• 分子式: C23H29N3O2S
• 平均质量: 411.56026
• 单一同位素质量: 411.19804818
• SMILES: N1(C(=O)N(C2(C1=O)CCN(Cc1cscc1)CC2)CCc1ccccc1)C(C)C
• Canonical SMILES: CC(N1C(=O)N(C2(C1=O)CCN(CC2)Cc1cscc1)CCc1ccccc1)C
• InChI: InChI=1S/C23H29N3O2S/c1-18(2)26-21(27)23(10-13-24(14-11-23)16-20-9-15-29-17-20)25(22(26)28)12-8-19-6-4-3-5-7-19/h3-7,9,15,17-18H,8,10-14,16H2,1-2H3
• InChIKey: GXNYUHHJSAJDKQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-phenylethyl)-3-(propan-2-yl)-8-(thiophen-3-ylmethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• IUPAC传统名: 3-isopropyl-1-(2-phenylethyl)-8-(thiophen-3-ylmethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• 别名: 3-isopropyl-1-(2-phenylethyl)-8-(3-thienylmethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.6658482
• LogD (pH = 7.4): 2.4166114
• Log P: 3.5435174
• 摩尔折射率: 116.5838 cm^3
• 极化性: 44.995216 Å^3
• 极化表面积: 43.86 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: 3
• 质子供体: 0
• Log P: 3.41
• LOG S: -4.94
• 极化表面积: 43.86 Å^2
• 可自由旋转的化学键: 5