8-(5-ethyl-1,3,4-thiadiazol-2-yl)-2-[(3-methoxyphenyl)methyl]-2,8-diazaspiro[4.5]decan-3-one

• ChemBase编号: 327202
• 分子式: C20H26N4O2S
• 平均质量: 386.51104
• 单一同位素质量: 386.17764709
• SMILES: c1(sc(nn1)CC)N1CCC2(CN(C(=O)C2)Cc2cc(OC)ccc2)CC1
• Canonical SMILES: CCc1nnc(s1)N1CCC2(CC1)CC(=O)N(C2)Cc1cccc(c1)OC
• InChI: InChI=1S/C20H26N4O2S/c1-3-17-21-22-19(27-17)23-9-7-20(8-10-23)12-18(25)24(14-20)13-15-5-4-6-16(11-15)26-2/h4-6,11H,3,7-10,12-14H2,1-2H3
• InChIKey: QEOABPDDVVBPLS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-(5-ethyl-1,3,4-thiadiazol-2-yl)-2-[(3-methoxyphenyl)methyl]-2,8-diazaspiro[4.5]decan-3-one
• IUPAC传统名: 8-(5-ethyl-1,3,4-thiadiazol-2-yl)-2-[(3-methoxyphenyl)methyl]-2,8-diazaspiro[4.5]decan-3-one
• 别名: 8-(5-ethyl-1,3,4-thiadiazol-2-yl)-2-(3-methoxybenzyl)-2,8-diazaspiro[4.5]decan-3-one

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.3709438
• LogD (pH = 7.4): 2.3709626
• Log P: 2.3709629
• 摩尔折射率: 107.9956 cm^3
• 极化性: 40.43347 Å^3
• 极化表面积: 58.56 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: 1.97
• LOG S: -3.7
• 极化表面积: 58.56 Å^2
• 可自由旋转的化学键: 5