N-[5-(methoxymethyl)-1,3,4-thiadiazol-2-yl]-2-{3-methyl-2-oxo-1-oxa-3,7-diazaspiro[4.5]decan-7-yl}acetamide

• ChemBase编号: 319995
• 分子式: C14H21N5O4S
• 平均质量: 355.41264
• 单一同位素质量: 355.13142518
• SMILES: c1(sc(nn1)COC)NC(=O)CN1CC2(OC(=O)N(C2)C)CCC1
• Canonical SMILES: COCc1nnc(s1)NC(=O)CN1CCCC2(C1)OC(=O)N(C2)C
• InChI: InChI=1S/C14H21N5O4S/c1-18-8-14(23-13(18)21)4-3-5-19(9-14)6-10(20)15-12-17-16-11(24-12)7-22-2/h3-9H2,1-2H3,(H,15,17,20)
• InChIKey: LLNGNLFVKGNUBY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[5-(methoxymethyl)-1,3,4-thiadiazol-2-yl]-2-{3-methyl-2-oxo-1-oxa-3,7-diazaspiro[4.5]decan-7-yl}acetamide
• IUPAC传统名: N-[5-(methoxymethyl)-1,3,4-thiadiazol-2-yl]-2-{3-methyl-2-oxo-1-oxa-3,7-diazaspiro[4.5]decan-7-yl}acetamide
• 别名: N-[5-(methoxymethyl)-1,3,4-thiadiazol-2-yl]-2-(3-methyl-2-oxo-1-oxa-3,7-diazaspiro[4.5]dec-7-yl)acetamide

理论计算性质

JChem

• Acid pKa: 10.188852
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.7386419
• LogD (pH = 7.4): -0.41358396
• Log P: -0.40666774
• 摩尔折射率: 89.0943 cm^3
• 极化性: 33.415546 Å^3
• 极化表面积: 96.89 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: 7
• 质子供体: 1
• Log P: 0.13
• LOG S: -3.21
• 极化表面积: 96.89 Å^2
• 可自由旋转的化学键: 5