7-(3-methoxypropyl)-2-[(4-methyl-1,2,3-thiadiazol-5-yl)methyl]-2,7-diazaspiro[4.5]decan-6-one

• ChemBase编号: 637014
• 分子式: C16H26N4O2S
• 平均质量: 338.46824
• 单一同位素质量: 338.17764709
• SMILES: C12(C(=O)N(CCCOC)CCC2)CN(Cc2c(nns2)C)CC1
• Canonical SMILES: COCCCN1CCCC2(C1=O)CCN(C2)Cc1snnc1C
• InChI: InChI=1S/C16H26N4O2S/c1-13-14(23-18-17-13)11-19-9-6-16(12-19)5-3-7-20(15(16)21)8-4-10-22-2/h3-12H2,1-2H3
• InChIKey: VGKZPBHIXBXCCO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-(3-methoxypropyl)-2-[(4-methyl-1,2,3-thiadiazol-5-yl)methyl]-2,7-diazaspiro[4.5]decan-6-one
• IUPAC传统名: 7-(3-methoxypropyl)-2-[(4-methyl-1,2,3-thiadiazol-5-yl)methyl]-2,7-diazaspiro[4.5]decan-6-one
• 别名: 7-(3-methoxypropyl)-2-[(4-methyl-1,2,3-thiadiazol-5-yl)methyl]-2,7-diazaspiro[4.5]decan-6-one

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -2.0907204
• LogD (pH = 7.4): -0.3300171
• Log P: 0.7320831
• 摩尔折射率: 91.7961 cm^3
• 极化性: 34.96853 Å^3
• 极化表面积: 58.56 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.13
• LOG S: -2.63
• 极化表面积: 58.56 Å^2
• 可自由旋转的化学键: 6