1-ethyl-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: 530117
• 分子式: C25H27N5O2S
• 平均质量: 461.57918
• 单一同位素质量: 461.18854613
• SMILES: N1(C(=O)N(C2(C1=O)CCN(Cc1nc(cs1)c1ccccc1)CC2)CC)Cc1ncccc1
• Canonical SMILES: CCN1C(=O)N(C(=O)C21CCN(CC2)Cc1scc(n1)c1ccccc1)Cc1ccccn1
• InChI: InChI=1S/C25H27N5O2S/c1-2-30-24(32)29(16-20-10-6-7-13-26-20)23(31)25(30)11-14-28(15-12-25)17-22-27-21(18-33-22)19-8-4-3-5-9-19/h3-10,13,18H,2,11-12,14-17H2,1H3
• InChIKey: NLAXPYYCZGKGCQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-ethyl-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-ethyl-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-ethyl-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): 0.50901103
• LogD (pH = 7.4): 2.2249086
• Log P: 2.6866734
• 摩尔折射率: 126.9247 cm^3
• 极化性: 50.48476 Å^3
• 极化表面积: 69.64 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: 5
• 质子供体: 0
• Log P: 2.07
• LOG S: -4.49
• 极化表面积: 69.64 Å^2
• 可自由旋转的化学键: 5