7-(2-methoxyethyl)-2-{[4-(propan-2-yl)-1,2,3-thiadiazol-5-yl]methyl}-2,7-diazaspiro[4.5]decan-6-one

• ChemBase编号: 427354
• 分子式: C17H28N4O2S
• 平均质量: 352.49482
• 单一同位素质量: 352.19329716
• SMILES: c1(c(nns1)C(C)C)CN1CC2(C(=O)N(CCC2)CCOC)CC1
• Canonical SMILES: COCCN1CCCC2(C1=O)CCN(C2)Cc1snnc1C(C)C
• InChI: InChI=1S/C17H28N4O2S/c1-13(2)15-14(24-19-18-15)11-20-8-6-17(12-20)5-4-7-21(16(17)22)9-10-23-3/h13H,4-12H2,1-3H3
• InChIKey: XMLOEXINMHZFMI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-(2-methoxyethyl)-2-{[4-(propan-2-yl)-1,2,3-thiadiazol-5-yl]methyl}-2,7-diazaspiro[4.5]decan-6-one
• IUPAC传统名: 2-[(4-isopropyl-1,2,3-thiadiazol-5-yl)methyl]-7-(2-methoxyethyl)-2,7-diazaspiro[4.5]decan-6-one
• 别名: 2-[(4-isopropyl-1,2,3-thiadiazol-5-yl)methyl]-7-(2-methoxyethyl)-2,7-diazaspiro[4.5]decan-6-one

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -1.004083
• LogD (pH = 7.4): 0.7367895
• Log P: 1.9156455
• 摩尔折射率: 96.1321 cm^3
• 极化性: 36.802 Å^3
• 极化表面积: 58.56 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.79
• LOG S: -3.3
• 极化表面积: 58.56 Å^2
• 可自由旋转的化学键: 6