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

• ChemBase编号: 441819
• 分子式: C24H33N5O2S
• 平均质量: 455.61612
• 单一同位素质量: 455.23549632
• SMILES: N1(C(=O)N(C2(C1=O)CCN(Cc1nccs1)CC2)CCc1ccccc1)CCCN(C)C
• Canonical SMILES: CN(CCCN1C(=O)N(C2(C1=O)CCN(CC2)Cc1nccs1)CCc1ccccc1)C
• InChI: InChI=1S/C24H33N5O2S/c1-26(2)13-6-14-28-22(30)24(10-16-27(17-11-24)19-21-25-12-18-32-21)29(23(28)31)15-9-20-7-4-3-5-8-20/h3-5,7-8,12,18H,6,9-11,13-17,19H2,1-2H3
• InChIKey: LTJSZQRYRZMWFW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[3-(dimethylamino)propyl]-1-(2-phenylethyl)-8-(1,3-thiazol-2-ylmethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• IUPAC传统名: 3-[3-(dimethylamino)propyl]-1-(2-phenylethyl)-8-(1,3-thiazol-2-ylmethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• 别名: 3-[3-(dimethylamino)propyl]-1-(2-phenylethyl)-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): -3.1980007
• LogD (pH = 7.4): -0.2931145
• Log P: 1.8002559
• 摩尔折射率: 127.7305 cm^3
• 极化性: 49.33785 Å^3
• 极化表面积: 59.99 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.96
• LOG S: -2.7
• 极化表面积: 59.99 Å^2
• 可自由旋转的化学键: 8