7-[(dimethyl-1,3-thiazol-2-yl)methyl]-3-methyl-1-oxa-3,7-diazaspiro[4.5]decan-2-one

• ChemBase编号: 862589
• 分子式: C14H21N3O2S
• 平均质量: 295.40044
• 单一同位素质量: 295.13544793
• SMILES: C1(=O)N(CC2(O1)CN(Cc1nc(c(s1)C)C)CCC2)C
• Canonical SMILES: CN1CC2(OC1=O)CCCN(C2)Cc1sc(c(n1)C)C
• InChI: InChI=1S/C14H21N3O2S/c1-10-11(2)20-12(15-10)7-17-6-4-5-14(9-17)8-16(3)13(18)19-14/h4-9H2,1-3H3
• InChIKey: BQVDMMKQMNMWLM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.34647557
• LogD (pH = 7.4): 1.226678
• Log P: 1.506471
• 摩尔折射率: 77.8296 cm^3
• 极化性: 30.209694 Å^3
• 极化表面积: 45.67 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.51
• LOG S: -2.49
• 极化表面积: 45.67 Å^2
• 可自由旋转的化学键: 2