1-(2-methylpropyl)-8-[(2-phenyl-1,3-thiazol-5-yl)methyl]-3-(pyridin-2-ylmethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione

• ChemBase编号: 518945
• 分子式: C27H31N5O2S
• 平均质量: 489.63234
• 单一同位素质量: 489.21984626
• SMILES: N1(C(=O)N(C2(C1=O)CCN(Cc1sc(nc1)c1ccccc1)CC2)CC(C)C)Cc1ncccc1
• Canonical SMILES: CC(CN1C(=O)N(C(=O)C21CCN(CC2)Cc1cnc(s1)c1ccccc1)Cc1ccccn1)C
• InChI: InChI=1S/C27H31N5O2S/c1-20(2)17-32-26(34)31(18-22-10-6-7-13-28-22)25(33)27(32)11-14-30(15-12-27)19-23-16-29-24(35-23)21-8-4-3-5-9-21/h3-10,13,16,20H,11-12,14-15,17-19H2,1-2H3
• InChIKey: IKNOJPACILHCQP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-methylpropyl)-8-[(2-phenyl-1,3-thiazol-5-yl)methyl]-3-(pyridin-2-ylmethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• IUPAC传统名: 1-(2-methylpropyl)-8-[(2-phenyl-1,3-thiazol-5-yl)methyl]-3-(pyridin-2-ylmethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• 别名: 1-isobutyl-8-[(2-phenyl-1,3-thiazol-5-yl)methyl]-3-(2-pyridinylmethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.7994789
• LogD (pH = 7.4): 2.5791366
• Log P: 3.6251364
• 摩尔折射率: 146.7148 cm^3
• 极化性: 53.496998 Å^3
• 极化表面积: 69.64 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 3.0
• LOG S: -5.04
• 极化表面积: 69.64 Å^2
• 可自由旋转的化学键: 6