3-methyl-7-{[4-(propan-2-yl)-1,2,3-thiadiazol-5-yl]methyl}-1-oxa-3,7-diazaspiro[4.4]nonan-2-one

• ChemBase编号: 610503
• 分子式: C13H20N4O2S
• 平均质量: 296.3885
• 单一同位素质量: 296.1306969
• SMILES: c1(c(nns1)C(C)C)CN1CC2(OC(=O)N(C2)C)CC1
• Canonical SMILES: O=C1OC2(CN1C)CCN(C2)Cc1snnc1C(C)C
• InChI: InChI=1S/C13H20N4O2S/c1-9(2)11-10(20-15-14-11)6-17-5-4-13(8-17)7-16(3)12(18)19-13/h9H,4-8H2,1-3H3
• InChIKey: KZRHKXHSFWYODA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-methyl-7-{[4-(propan-2-yl)-1,2,3-thiadiazol-5-yl]methyl}-1-oxa-3,7-diazaspiro[4.4]nonan-2-one
• IUPAC传统名: 7-[(4-isopropyl-1,2,3-thiadiazol-5-yl)methyl]-3-methyl-1-oxa-3,7-diazaspiro[4.4]nonan-2-one
• 别名: 7-[(4-isopropyl-1,2,3-thiadiazol-5-yl)methyl]-3-methyl-1-oxa-3,7-diazaspiro[4.4]nonan-2-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.24618328
• LogD (pH = 7.4): 1.3110621
• Log P: 1.5759876
• 摩尔折射率: 76.8768 cm^3
• 极化性: 29.476612 Å^3
• 极化表面积: 58.56 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.4
• LOG S: -1.55
• 极化表面积: 58.56 Å^2
• 可自由旋转的化学键: 3