N-methyl-N-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]-2-{2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-3-yl}acetamide

• ChemBase编号: 485933
• 分子式: C16H24N4O3S
• 平均质量: 352.45176
• 单一同位素质量: 352.15691165
• SMILES: C1(=O)N(CC(=O)N(CCc2c(ncs2)C)C)CC2(O1)CCNCC2
• Canonical SMILES: CN(C(=O)CN1CC2(OC1=O)CCNCC2)CCc1scnc1C
• InChI: InChI=1S/C16H24N4O3S/c1-12-13(24-11-18-12)3-8-19(2)14(21)9-20-10-16(23-15(20)22)4-6-17-7-5-16/h11,17H,3-10H2,1-2H3
• InChIKey: ALXLCCXQLODXPP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-N-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]-2-{2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-3-yl}acetamide
• IUPAC传统名: N-methyl-N-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]-2-{2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-3-yl}acetamide
• 别名: N-methyl-N-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]-2-(2-oxo-1-oxa-3,8-diazaspiro[4.5]dec-3-yl)acetamide

理论计算性质

JChem

• Acid pKa: 18.41785
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -3.7109902
• LogD (pH = 7.4): -2.77308
• Log P: -0.51351357
• 摩尔折射率: 90.7221 cm^3
• 极化性: 35.223423 Å^3
• 极化表面积: 74.77 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.39
• LOG S: -2.1
• 极化表面积: 74.77 Å^2
• 可自由旋转的化学键: 5