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

• ChemBase编号: 607012
• 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(Cc1nc(cs1)c1ccccc1)CC2)CC(C)C)Cc1ncccc1
• Canonical SMILES: CC(CN1C(=O)N(C(=O)C21CCN(CC2)Cc1scc(n1)c1ccccc1)Cc1ccccn1)C
• InChI: InChI=1S/C27H31N5O2S/c1-20(2)16-32-26(34)31(17-22-10-6-7-13-28-22)25(33)27(32)11-14-30(15-12-27)18-24-29-23(19-35-24)21-8-4-3-5-9-21/h3-10,13,19-20H,11-12,14-18H2,1-2H3
• InChIKey: RHCKQXUTMGHRJU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-methylpropyl)-8-[(4-phenyl-1,3-thiazol-2-yl)methyl]-3-(pyridin-2-ylmethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• IUPAC传统名: 1-(2-methylpropyl)-8-[(4-phenyl-1,3-thiazol-2-yl)methyl]-3-(pyridin-2-ylmethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• 别名: 1-isobutyl-8-[(4-phenyl-1,3-thiazol-2-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): 1.3965064
• LogD (pH = 7.4): 3.112404
• Log P: 3.5741687
• 摩尔折射率: 135.9203 cm^3
• 极化性: 54.168976 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: -4.84
• 极化表面积: 69.64 Å^2
• 可自由旋转的化学键: 6