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

• ChemBase编号: 672879
• 分子式: C14H22N4O2S
• 平均质量: 310.41508
• 单一同位素质量: 310.14634696
• SMILES: c1(c(nns1)C(C)C)CN1CCC2(OC(=O)N(C2)C)CC1
• Canonical SMILES: O=C1OC2(CN1C)CCN(CC2)Cc1snnc1C(C)C
• InChI: InChI=1S/C14H22N4O2S/c1-10(2)12-11(21-16-15-12)8-18-6-4-14(5-7-18)9-17(3)13(19)20-14/h10H,4-9H2,1-3H3
• InChIKey: XZCFQEHJLKDUCK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-methyl-8-{[4-(propan-2-yl)-1,2,3-thiadiazol-5-yl]methyl}-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• IUPAC传统名: 8-[(4-isopropyl-1,2,3-thiadiazol-5-yl)methyl]-3-methyl-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• 别名: 8-[(4-isopropyl-1,2,3-thiadiazol-5-yl)methyl]-3-methyl-1-oxa-3,8-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): -0.2937451
• LogD (pH = 7.4): 1.3165066
• Log P: 1.6359473
• 摩尔折射率: 81.7422 cm^3
• 极化性: 31.305689 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: 1.9
• LOG S: -2.08
• 极化表面积: 58.56 Å^2
• 可自由旋转的化学键: 3