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

• ChemBase编号: 490192
• 分子式: C19H23ClN4OS
• 平均质量: 390.93012
• 单一同位素质量: 390.12811006
• SMILES: c1(sc(nn1)CC)N1CCC2(CN(C(=O)C2)Cc2ccc(Cl)cc2)CC1
• Canonical SMILES: CCc1nnc(s1)N1CCC2(CC1)CC(=O)N(C2)Cc1ccc(cc1)Cl
• InChI: InChI=1S/C19H23ClN4OS/c1-2-16-21-22-18(26-16)23-9-7-19(8-10-23)11-17(25)24(13-19)12-14-3-5-15(20)6-4-14/h3-6H,2,7-13H2,1H3
• InChIKey: ZRHCOZYSIUWDAK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.1326597
• LogD (pH = 7.4): 3.1326785
• Log P: 3.1326787
• 摩尔折射率: 106.3372 cm^3
• 极化性: 39.79608 Å^3
• 极化表面积: 49.33 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: 3
• 质子供体: 0
• Log P: 2.65
• LOG S: -4.31
• 极化表面积: 49.33 Å^2
• 可自由旋转的化学键: 4