3-methyl-8-[(2-phenyl-1,3-thiazol-4-yl)methyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one

• ChemBase编号: 841033
• 分子式: C18H21N3O2S
• 平均质量: 343.44324
• 单一同位素质量: 343.13544793
• SMILES: C1(=O)N(CC2(O1)CCN(Cc1nc(sc1)c1ccccc1)CC2)C
• Canonical SMILES: CN1CC2(OC1=O)CCN(CC2)Cc1csc(n1)c1ccccc1
• InChI: InChI=1S/C18H21N3O2S/c1-20-13-18(23-17(20)22)7-9-21(10-8-18)11-15-12-24-16(19-15)14-5-3-2-4-6-14/h2-6,12H,7-11,13H2,1H3
• InChIKey: AWVLRDCFJKSXJW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-methyl-8-[(2-phenyl-1,3-thiazol-4-yl)methyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• IUPAC传统名: 3-methyl-8-[(2-phenyl-1,3-thiazol-4-yl)methyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• 别名: 3-methyl-8-[(2-phenyl-1,3-thiazol-4-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: 0
• LogD (pH = 5.5): 0.5541999
• LogD (pH = 7.4): 2.072239
• Log P: 2.3049128
• 摩尔折射率: 103.655 cm^3
• 极化性: 36.920948 Å^3
• 极化表面积: 45.67 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: 3.01
• LOG S: -3.27
• 极化表面积: 45.67 Å^2
• 可自由旋转的化学键: 3