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

• ChemBase编号: 628633
• 分子式: C15H21N3O3S
• 平均质量: 323.41054
• 单一同位素质量: 323.13036255
• SMILES: C1(=O)N(CC2(O1)CCN(C(=O)CCc1c(ncs1)C)CC2)C
• Canonical SMILES: O=C(N1CCC2(CC1)OC(=O)N(C2)C)CCc1scnc1C
• InChI: InChI=1S/C15H21N3O3S/c1-11-12(22-10-16-11)3-4-13(19)18-7-5-15(6-8-18)9-17(2)14(20)21-15/h10H,3-9H2,1-2H3
• InChIKey: URKOIELIEWSIKA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.24347661
• LogD (pH = 7.4): 0.24380583
• Log P: 0.24381003
• 摩尔折射率: 82.5867 cm^3
• 极化性: 31.86622 Å^3
• 极化表面积: 62.74 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: 4
• 质子供体: 0
• Log P: 0.87
• LOG S: -2.3
• 极化表面积: 62.74 Å^2
• 可自由旋转的化学键: 3