3-methyl-7-[4-methyl-2-(propan-2-yl)-1,3-thiazole-5-carbonyl]-1-oxa-3,7-diazaspiro[4.4]nonan-2-one

• ChemBase编号: 852751
• 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)N(C2)C)CC1
• Canonical SMILES: O=C1OC2(CN1C)CCN(C2)C(=O)c1sc(nc1C)C(C)C
• InChI: InChI=1S/C15H21N3O3S/c1-9(2)12-16-10(3)11(22-12)13(19)18-6-5-15(8-18)7-17(4)14(20)21-15/h9H,5-8H2,1-4H3
• InChIKey: TXOAHERUCJSFJB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-methyl-7-[4-methyl-2-(propan-2-yl)-1,3-thiazole-5-carbonyl]-1-oxa-3,7-diazaspiro[4.4]nonan-2-one
• IUPAC传统名: 7-(2-isopropyl-4-methyl-1,3-thiazole-5-carbonyl)-3-methyl-1-oxa-3,7-diazaspiro[4.4]nonan-2-one
• 别名: 7-[(2-isopropyl-4-methyl-1,3-thiazol-5-yl)carbonyl]-3-methyl-1-oxa-3,7-diazaspiro[4.4]nonan-2-one

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.1256483
• LogD (pH = 7.4): 1.1257024
• Log P: 1.1257031
• 摩尔折射率: 82.557 cm^3
• 极化性: 31.602053 Å^3
• 极化表面积: 62.74 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: 0
• Log P: 0.17
• LOG S: -3.01
• 极化表面积: 62.74 Å^2
• 可自由旋转的化学键: 2