3-methyl-7-[(5-methyl-1,3,4-thiadiazol-2-yl)methyl]-1-oxa-3,7-diazaspiro[4.5]decan-2-one

• ChemBase编号: 764091
• 分子式: C12H18N4O2S
• 平均质量: 282.36192
• 单一同位素质量: 282.11504684
• SMILES: C1(=O)N(CC2(O1)CN(Cc1nnc(s1)C)CCC2)C
• Canonical SMILES: O=C1OC2(CN1C)CCCN(C2)Cc1nnc(s1)C
• InChI: InChI=1S/C12H18N4O2S/c1-9-13-14-10(19-9)6-16-5-3-4-12(8-16)7-15(2)11(17)18-12/h3-8H2,1-2H3
• InChIKey: MAKMBIZRWBKQFQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.0031116
• LogD (pH = 7.4): -0.07505098
• Log P: -0.03144185
• 摩尔折射率: 72.7453 cm^3
• 极化性: 27.63876 Å^3
• 极化表面积: 58.56 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: 5
• 质子供体: 0
• Log P: 0.52
• LOG S: -0.7
• 极化表面积: 58.56 Å^2
• 可自由旋转的化学键: 2