2-[2-(dimethyl-1,3-thiazol-5-yl)acetyl]-7-(2-hydroxyethyl)-2,7-diazaspiro[4.5]decan-6-one

• ChemBase编号: 846871
• 分子式: C17H25N3O3S
• 平均质量: 351.4637
• 单一同位素质量: 351.16166268
• SMILES: C12(C(=O)N(CCC2)CCO)CN(C(=O)Cc2sc(nc2C)C)CC1
• Canonical SMILES: OCCN1CCCC2(C1=O)CCN(C2)C(=O)Cc1sc(nc1C)C
• InChI: InChI=1S/C17H25N3O3S/c1-12-14(24-13(2)18-12)10-15(22)20-7-5-17(11-20)4-3-6-19(8-9-21)16(17)23/h21H,3-11H2,1-2H3
• InChIKey: MRDRGYXHYRANIZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[2-(dimethyl-1,3-thiazol-5-yl)acetyl]-7-(2-hydroxyethyl)-2,7-diazaspiro[4.5]decan-6-one
• IUPAC传统名: 2-[2-(dimethyl-1,3-thiazol-5-yl)acetyl]-7-(2-hydroxyethyl)-2,7-diazaspiro[4.5]decan-6-one
• 别名: 2-[(2,4-dimethyl-1,3-thiazol-5-yl)acetyl]-7-(2-hydroxyethyl)-2,7-diazaspiro[4.5]decan-6-one

理论计算性质

JChem

• Acid pKa: 15.574232
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.44300267
• LogD (pH = 7.4): -0.441146
• Log P: -0.44112223
• 摩尔折射率: 91.9111 cm^3
• 极化性: 35.375828 Å^3
• 极化表面积: 73.74 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.22
• LOG S: -3.26
• 极化表面积: 73.74 Å^2
• 可自由旋转的化学键: 4