7-(2-hydroxyethyl)-2-(2-methoxy-4-methyl-1,3-thiazole-5-carbonyl)-2,7-diazaspiro[4.5]decan-6-one

• ChemBase编号: 818474
• 分子式: C16H23N3O4S
• 平均质量: 353.43652
• 单一同位素质量: 353.14092723
• SMILES: c1(C(=O)N2CC3(C(=O)N(CCC3)CCO)CC2)c(nc(s1)OC)C
• Canonical SMILES: OCCN1CCCC2(C1=O)CCN(C2)C(=O)c1sc(nc1C)OC
• InChI: InChI=1S/C16H23N3O4S/c1-11-12(24-15(17-11)23-2)13(21)19-7-5-16(10-19)4-3-6-18(8-9-20)14(16)22/h20H,3-10H2,1-2H3
• InChIKey: OMLHHNUBBUAGPY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.574232
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.017773967
• LogD (pH = 7.4): -0.017773626
• Log P: -0.01777362
• 摩尔折射率: 89.3555 cm^3
• 极化性: 34.17797 Å^3
• 极化表面积: 82.97 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: 5
• 质子供体: 1
• Log P: -0.67
• LOG S: -2.52
• 极化表面积: 82.97 Å^2
• 可自由旋转的化学键: 4