7-[4-methyl-2-(propan-2-yl)-1,3-thiazole-5-carbonyl]-1-oxa-3,7-diazaspiro[4.5]decan-2-one

• ChemBase编号: 654320
• 分子式: C15H21N3O3S
• 平均质量: 323.41054
• 单一同位素质量: 323.13036255
• SMILES: c1(sc(nc1C)C(C)C)C(=O)N1CC2(OC(=O)NC2)CCC1
• Canonical SMILES: O=C1NCC2(O1)CCCN(C2)C(=O)c1sc(nc1C)C(C)C
• InChI: InChI=1S/C15H21N3O3S/c1-9(2)12-17-10(3)11(22-12)13(19)18-6-4-5-15(8-18)7-16-14(20)21-15/h9H,4-8H2,1-3H3,(H,16,20)
• InChIKey: XKJCUJIDIJXZOO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-[4-methyl-2-(propan-2-yl)-1,3-thiazole-5-carbonyl]-1-oxa-3,7-diazaspiro[4.5]decan-2-one
• IUPAC传统名: 7-(2-isopropyl-4-methyl-1,3-thiazole-5-carbonyl)-1-oxa-3,7-diazaspiro[4.5]decan-2-one
• 别名: 7-[(2-isopropyl-4-methyl-1,3-thiazol-5-yl)carbonyl]-1-oxa-3,7-diazaspiro[4.5]decan-2-one

理论计算性质

JChem

• Acid pKa: 12.340885
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.4193348
• LogD (pH = 7.4): 1.4193846
• Log P: 1.4193897
• 摩尔折射率: 82.3049 cm^3
• 极化性: 31.602053 Å^3
• 极化表面积: 71.53 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.8
• LOG S: -2.24
• 极化表面积: 71.53 Å^2
• 可自由旋转的化学键: 2