4-methyl-9-{2-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]acetyl}-1-oxa-4,9-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 758496
• 分子式: C15H21N3O3S2
• 平均质量: 355.47554
• 单一同位素质量: 355.10243355
• SMILES: c1(nc(cs1)C)SCC(=O)N1CCC2(OCC(=O)N(C2)C)CC1
• Canonical SMILES: CN1CC2(CCN(CC2)C(=O)CSc2scc(n2)C)OCC1=O
• InChI: InChI=1S/C15H21N3O3S2/c1-11-8-22-14(16-11)23-9-13(20)18-5-3-15(4-6-18)10-17(2)12(19)7-21-15/h8H,3-7,9-10H2,1-2H3
• InChIKey: BLCZMIQSZVSHFH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-methyl-9-{2-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]acetyl}-1-oxa-4,9-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 4-methyl-9-{2-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]acetyl}-1-oxa-4,9-diazaspiro[5.5]undecan-3-one
• 别名: 4-methyl-9-{[(4-methyl-1,3-thiazol-2-yl)thio]acetyl}-1-oxa-4,9-diazaspiro[5.5]undecan-3-one

理论计算性质

JChem

• Acid pKa: 18.72151
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.2852825
• LogD (pH = 7.4): -0.28524297
• Log P: -0.28524247
• 摩尔折射率: 90.0342 cm^3
• 极化性: 34.94752 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: 1.6
• LOG S: -3.16
• 极化表面积: 62.74 Å^2
• 可自由旋转的化学键: 3