2-(2-methoxyethyl)-9-[(4-methyl-1,3-thiazol-5-yl)methyl]-2,9-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 716772
• 分子式: C17H27N3O2S
• 平均质量: 337.48018
• 单一同位素质量: 337.18239812
• SMILES: c1(c(ncs1)C)CN1CCC2(CN(C(=O)CC2)CCOC)CC1
• Canonical SMILES: COCCN1CC2(CCN(CC2)Cc2scnc2C)CCC1=O
• InChI: InChI=1S/C17H27N3O2S/c1-14-15(23-13-18-14)11-19-7-5-17(6-8-19)4-3-16(21)20(12-17)9-10-22-2/h13H,3-12H2,1-2H3
• InChIKey: YCOKPFMDXCRLTF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-methoxyethyl)-9-[(4-methyl-1,3-thiazol-5-yl)methyl]-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 2-(2-methoxyethyl)-9-[(4-methyl-1,3-thiazol-5-yl)methyl]-2,9-diazaspiro[5.5]undecan-3-one
• 别名: 2-(2-methoxyethyl)-9-[(4-methyl-1,3-thiazol-5-yl)methyl]-2,9-diazaspiro[5.5]undecan-3-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -2.2912288
• LogD (pH = 7.4): -0.5639317
• Log P: 0.6748128
• 摩尔折射率: 92.3903 cm^3
• 极化性: 35.789524 Å^3
• 极化表面积: 45.67 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 0.64
• LOG S: -2.21
• 极化表面积: 45.67 Å^2
• 可自由旋转的化学键: 5