2-[2-(dimethylamino)ethyl]-9-[5-(propan-2-yl)-1,3,4-thiadiazol-2-yl]-2,9-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 851245
• 分子式: C18H31N5OS
• 平均质量: 365.53664
• 单一同位素质量: 365.22493164
• SMILES: s1c(nnc1C(C)C)N1CCC2(CN(C(=O)CC2)CCN(C)C)CC1
• Canonical SMILES: CN(CCN1CC2(CCN(CC2)c2nnc(s2)C(C)C)CCC1=O)C
• InChI: InChI=1S/C18H31N5OS/c1-14(2)16-19-20-17(25-16)22-9-7-18(8-10-22)6-5-15(24)23(13-18)12-11-21(3)4/h14H,5-13H2,1-4H3
• InChIKey: JUTZCWJQXJJZFT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[2-(dimethylamino)ethyl]-9-[5-(propan-2-yl)-1,3,4-thiadiazol-2-yl]-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 2-[2-(dimethylamino)ethyl]-9-(5-isopropyl-1,3,4-thiadiazol-2-yl)-2,9-diazaspiro[5.5]undecan-3-one
• 别名: 2-[2-(dimethylamino)ethyl]-9-(5-isopropyl-1,3,4-thiadiazol-2-yl)-2,9-diazaspiro[5.5]undecan-3-one

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -1.0443319
• LogD (pH = 7.4): 0.71099705
• Log P: 1.8103604
• 摩尔折射率: 104.1144 cm^3
• 极化性: 39.05368 Å^3
• 极化表面积: 52.57 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: 1.14
• LOG S: -2.84
• 极化表面积: 52.57 Å^2
• 可自由旋转的化学键: 5