1-(2-phenylethyl)-3-(pyridin-3-ylmethyl)-8-(1,3-thiazol-2-ylmethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione

• ChemBase编号: 448329
• 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(Cc1nccs1)CC2)CCc1ccccc1)Cc1cnccc1
• Canonical SMILES: O=C1N(Cc2cccnc2)C(=O)C2(N1CCc1ccccc1)CCN(CC2)Cc1nccs1
• InChI: InChI=1S/C25H27N5O2S/c31-23-25(9-14-28(15-10-25)19-22-27-12-16-33-22)30(13-8-20-5-2-1-3-6-20)24(32)29(23)18-21-7-4-11-26-17-21/h1-7,11-12,16-17H,8-10,13-15,18-19H2
• InChIKey: FYWKWWPWNBYBBK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-phenylethyl)-3-(pyridin-3-ylmethyl)-8-(1,3-thiazol-2-ylmethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• IUPAC传统名: 1-(2-phenylethyl)-3-(pyridin-3-ylmethyl)-8-(1,3-thiazol-2-ylmethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• 别名: 1-(2-phenylethyl)-3-(3-pyridinylmethyl)-8-(1,3-thiazol-2-ylmethyl)-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): 0.4819556
• LogD (pH = 7.4): 2.0257003
• Log P: 2.2284522
• 摩尔折射率: 127.3017 cm^3
• 极化性: 49.139412 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: 1.54
• LOG S: -4.12
• 极化表面积: 69.64 Å^2
• 可自由旋转的化学键: 7