2-[(dimethyl-1,2-oxazol-4-yl)methyl]-8-[(3-methylthiophen-2-yl)methyl]-2,8-diazaspiro[4.5]decan-3-one

• ChemBase编号: 450685
• 分子式: C20H27N3O2S
• 平均质量: 373.51228
• 单一同位素质量: 373.18239812
• SMILES: c1(CN2C(=O)CC3(C2)CCN(Cc2c(ccs2)C)CC3)c(onc1C)C
• Canonical SMILES: O=C1CC2(CN1Cc1c(C)noc1C)CCN(CC2)Cc1sccc1C
• InChI: InChI=1S/C20H27N3O2S/c1-14-4-9-26-18(14)12-22-7-5-20(6-8-22)10-19(24)23(13-20)11-17-15(2)21-25-16(17)3/h4,9H,5-8,10-13H2,1-3H3
• InChIKey: ISDQKJJLRJSDST-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(dimethyl-1,2-oxazol-4-yl)methyl]-8-[(3-methylthiophen-2-yl)methyl]-2,8-diazaspiro[4.5]decan-3-one
• IUPAC传统名: 2-[(dimethyl-1,2-oxazol-4-yl)methyl]-8-[(3-methylthiophen-2-yl)methyl]-2,8-diazaspiro[4.5]decan-3-one
• 别名: 2-[(3,5-dimethyl-4-isoxazolyl)methyl]-8-[(3-methyl-2-thienyl)methyl]-2,8-diazaspiro[4.5]decan-3-one

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -1.1150476
• LogD (pH = 7.4): 0.33072102
• Log P: 2.20087
• 摩尔折射率: 104.8887 cm^3
• 极化性: 39.54486 Å^3
• 极化表面积: 49.58 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.29
• LOG S: -3.88
• 极化表面积: 49.58 Å^2
• 可自由旋转的化学键: 4