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

• ChemBase编号: 782678
• 分子式: C14H21N5O3S
• 平均质量: 339.41324
• 单一同位素质量: 339.13651056
• SMILES: C1(=O)N(CC(=O)N(Cc2c(nns2)C)C)CC2(O1)CCNCC2
• Canonical SMILES: O=C(N(Cc1snnc1C)C)CN1CC2(OC1=O)CCNCC2
• InChI: InChI=1S/C14H21N5O3S/c1-10-11(23-17-16-10)7-18(2)12(20)8-19-9-14(22-13(19)21)3-5-15-6-4-14/h15H,3-9H2,1-2H3
• InChIKey: UNVVODUOMVYVRH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 18.36493
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -4.06938
• LogD (pH = 7.4): -3.1317923
• Log P: -0.87222993
• 摩尔折射率: 84.9463 cm^3
• 极化性: 32.59788 Å^3
• 极化表面积: 87.66 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: 6
• 质子供体: 1
• Log P: 0.42
• LOG S: -2.03
• 极化表面积: 87.66 Å^2
• 可自由旋转的化学键: 4