9-(2-hydroxyethyl)-1-methyl-4-(5-methyl-1,3,4-thiadiazol-2-yl)-1,4,9-triazaspiro[5.6]dodecan-10-one

• ChemBase编号: 611425
• 分子式: C15H25N5O2S
• 平均质量: 339.4563
• 单一同位素质量: 339.17289607
• SMILES: c1(sc(nn1)C)N1CC2(N(CC1)C)CCN(C(=O)CC2)CCO
• Canonical SMILES: OCCN1CCC2(CCC1=O)CN(CCN2C)c1nnc(s1)C
• InChI: InChI=1S/C15H25N5O2S/c1-12-16-17-14(23-12)20-8-7-18(2)15(11-20)4-3-13(22)19(6-5-15)9-10-21/h21H,3-11H2,1-2H3
• InChIKey: ROABPLMMOFTNBG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 9-(2-hydroxyethyl)-1-methyl-4-(5-methyl-1,3,4-thiadiazol-2-yl)-1,4,9-triazaspiro[5.6]dodecan-10-one
• IUPAC传统名: 9-(2-hydroxyethyl)-1-methyl-4-(5-methyl-1,3,4-thiadiazol-2-yl)-1,4,9-triazaspiro[5.6]dodecan-10-one
• 别名: 9-(2-hydroxyethyl)-1-methyl-4-(5-methyl-1,3,4-thiadiazol-2-yl)-1,4,9-triazaspiro[5.6]dodecan-10-one

理论计算性质

JChem

• Acid pKa: 15.574261
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -2.8346615
• LogD (pH = 7.4): -1.1323152
• Log P: -0.6632946
• 摩尔折射率: 91.685 cm^3
• 极化性: 34.20707 Å^3
• 极化表面积: 72.8 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -0.48
• LOG S: -2.58
• 极化表面积: 72.8 Å^2
• 可自由旋转的化学键: 3