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

• ChemBase编号: 639628
• 分子式: C13H19N3O2S
• 平均质量: 281.37386
• 单一同位素质量: 281.11979786
• SMILES: C1(=O)N(Cc2sc(nc2C)C)CC2(O1)CCNCC2
• Canonical SMILES: O=C1OC2(CN1Cc1sc(nc1C)C)CCNCC2
• InChI: InChI=1S/C13H19N3O2S/c1-9-11(19-10(2)15-9)7-16-8-13(18-12(16)17)3-5-14-6-4-13/h14H,3-8H2,1-2H3
• InChIKey: MMDHAOPFTWINLX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(dimethyl-1,3-thiazol-5-yl)methyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• IUPAC传统名: 3-[(dimethyl-1,3-thiazol-5-yl)methyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• 别名: 3-[(2,4-dimethyl-1,3-thiazol-5-yl)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: 1
• LogD (pH = 5.5): -2.9962537
• LogD (pH = 7.4): -2.0570855
• Log P: 0.20249711
• 摩尔折射率: 72.5972 cm^3
• 极化性: 28.376305 Å^3
• 极化表面积: 54.46 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: 1.34
• LOG S: -1.39
• 极化表面积: 54.46 Å^2
• 可自由旋转的化学键: 2