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

• ChemBase编号: 498696
• 分子式: C19H24N4O3S
• 平均质量: 388.48386
• 单一同位素质量: 388.15691165
• SMILES: C1(=O)N(CC2(O1)CCN(Cc1c(nns1)C)CC2)CCOc1ccccc1
• Canonical SMILES: O=C1OC2(CN1CCOc1ccccc1)CCN(CC2)Cc1snnc1C
• InChI: InChI=1S/C19H24N4O3S/c1-15-17(27-21-20-15)13-22-9-7-19(8-10-22)14-23(18(24)26-19)11-12-25-16-5-3-2-4-6-16/h2-6H,7-14H2,1H3
• InChIKey: ABYNSACBWIHTJD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-[(4-methyl-1,2,3-thiadiazol-5-yl)methyl]-3-(2-phenoxyethyl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• IUPAC传统名: 8-[(4-methyl-1,2,3-thiadiazol-5-yl)methyl]-3-(2-phenoxyethyl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• 别名: 8-[(4-methyl-1,2,3-thiadiazol-5-yl)methyl]-3-(2-phenoxyethyl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.24105276
• LogD (pH = 7.4): 1.783988
• Log P: 2.0364747
• 摩尔折射率: 103.093 cm^3
• 极化性: 39.717552 Å^3
• 极化表面积: 67.79 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: 6
• 质子供体: 0
• Log P: 2.94
• LOG S: -3.54
• 极化表面积: 67.79 Å^2
• 可自由旋转的化学键: 6