8-[2-(methylamino)-1,3-thiazole-4-carbonyl]-3-(2-phenoxyethyl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one

• ChemBase编号: 727215
• 分子式: C20H24N4O4S
• 平均质量: 416.49396
• 单一同位素质量: 416.15182627
• SMILES: c1(nc(sc1)NC)C(=O)N1CCC2(OC(=O)N(C2)CCOc2ccccc2)CC1
• Canonical SMILES: CNc1scc(n1)C(=O)N1CCC2(CC1)OC(=O)N(C2)CCOc1ccccc1
• InChI: InChI=1S/C20H24N4O4S/c1-21-18-22-16(13-29-18)17(25)23-9-7-20(8-10-23)14-24(19(26)28-20)11-12-27-15-5-3-2-4-6-15/h2-6,13H,7-12,14H2,1H3,(H,21,22)
• InChIKey: YWXFLFIMKJHSKD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-[2-(methylamino)-1,3-thiazole-4-carbonyl]-3-(2-phenoxyethyl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• IUPAC传统名: 8-[2-(methylamino)-1,3-thiazole-4-carbonyl]-3-(2-phenoxyethyl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• 别名: 8-{[2-(methylamino)-1,3-thiazol-4-yl]carbonyl}-3-(2-phenoxyethyl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one

理论计算性质

JChem

• Acid pKa: 16.208235
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.7421867
• LogD (pH = 7.4): 1.7421944
• Log P: 1.7421944
• 摩尔折射率: 109.252 cm^3
• 极化性: 41.309753 Å^3
• 极化表面积: 84.0 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: 1
• Log P: 0.95
• LOG S: -3.05
• 极化表面积: 84.0 Å^2
• 可自由旋转的化学键: 6