3-methyl-8-[4-methyl-2-(propan-2-yl)-1,3-thiazole-5-carbonyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one

• ChemBase编号: 451879
• 分子式: C16H23N3O3S
• 平均质量: 337.43712
• 单一同位素质量: 337.14601261
• SMILES: c1(sc(nc1C)C(C)C)C(=O)N1CCC2(OC(=O)N(C2)C)CC1
• Canonical SMILES: O=C1OC2(CN1C)CCN(CC2)C(=O)c1sc(nc1C)C(C)C
• InChI: InChI=1S/C16H23N3O3S/c1-10(2)13-17-11(3)12(23-13)14(20)19-7-5-16(6-8-19)9-18(4)15(21)22-16/h10H,5-9H2,1-4H3
• InChIKey: GCKVBDMMOIYRIT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-methyl-8-[4-methyl-2-(propan-2-yl)-1,3-thiazole-5-carbonyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• IUPAC传统名: 8-(2-isopropyl-4-methyl-1,3-thiazole-5-carbonyl)-3-methyl-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• 别名: 8-[(2-isopropyl-4-methyl-1,3-thiazol-5-yl)carbonyl]-3-methyl-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): 1.1856077
• LogD (pH = 7.4): 1.1856622
• Log P: 1.1856629
• 摩尔折射率: 87.4224 cm^3
• 极化性: 33.428535 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: 0.9
• LOG S: -2.43
• 极化表面积: 62.74 Å^2
• 可自由旋转的化学键: 2