2-[2-(dimethylamino)ethyl]-8-(5-ethyl-1,3,4-thiadiazol-2-yl)-2,8-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 434188
• 分子式: C17H29N5OS
• 平均质量: 351.51006
• 单一同位素质量: 351.20928157
• SMILES: c1(sc(nn1)CC)N1CC2(CN(C(=O)CC2)CCN(C)C)CCC1
• Canonical SMILES: CCc1nnc(s1)N1CCCC2(C1)CCC(=O)N(C2)CCN(C)C
• InChI: InChI=1S/C17H29N5OS/c1-4-14-18-19-16(24-14)22-9-5-7-17(13-22)8-6-15(23)21(12-17)11-10-20(2)3/h4-13H2,1-3H3
• InChIKey: WCUZNCIDBPCBGK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[2-(dimethylamino)ethyl]-8-(5-ethyl-1,3,4-thiadiazol-2-yl)-2,8-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 2-[2-(dimethylamino)ethyl]-8-(5-ethyl-1,3,4-thiadiazol-2-yl)-2,8-diazaspiro[5.5]undecan-3-one
• 别名: 2-[2-(dimethylamino)ethyl]-8-(5-ethyl-1,3,4-thiadiazol-2-yl)-2,8-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): -1.4314139
• LogD (pH = 7.4): 0.32391846
• Log P: 1.4232817
• 摩尔折射率: 99.3859 cm^3
• 极化性: 37.21751 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: 0.92
• LOG S: -2.55
• 极化表面积: 52.57 Å^2
• 可自由旋转的化学键: 5