8-(4-methyl-1,2,3-thiadiazole-5-carbonyl)-3-(2-phenylpropyl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one

• ChemBase编号: 624428
• 分子式: C20H24N4O3S
• 平均质量: 400.49456
• 单一同位素质量: 400.15691165
• SMILES: c1(C(=O)N2CCC3(OC(=O)N(CC(c4ccccc4)C)C3)CC2)c(nns1)C
• Canonical SMILES: O=C1OC2(CN1CC(c1ccccc1)C)CCN(CC2)C(=O)c1snnc1C
• InChI: InChI=1S/C20H24N4O3S/c1-14(16-6-4-3-5-7-16)12-24-13-20(27-19(24)26)8-10-23(11-9-20)18(25)17-15(2)21-22-28-17/h3-7,14H,8-13H2,1-2H3
• InChIKey: RNBOGYQDCBYHKK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-(4-methyl-1,2,3-thiadiazole-5-carbonyl)-3-(2-phenylpropyl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• IUPAC传统名: 8-(4-methyl-1,2,3-thiadiazole-5-carbonyl)-3-(2-phenylpropyl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• 别名: 8-[(4-methyl-1,2,3-thiadiazol-5-yl)carbonyl]-3-(2-phenylpropyl)-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): 2.127128
• LogD (pH = 7.4): 2.127128
• Log P: 2.127128
• 摩尔折射率: 106.7091 cm^3
• 极化性: 40.386333 Å^3
• 极化表面积: 75.63 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.25
• LOG S: -4.04
• 极化表面积: 75.63 Å^2
• 可自由旋转的化学键: 4