2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-N-[(1-tert-butyl-5-oxopyrrolidin-3-yl)methyl]-N-methylacetamide

• ChemBase编号: 378097
• 分子式: C14H23N5O2S2
• 平均质量: 357.49472
• 单一同位素质量: 357.129317
• SMILES: N1(C(=O)CC(C1)CN(C(=O)CSc1sc(nn1)N)C)C(C)(C)C
• Canonical SMILES: O=C(N(CC1CC(=O)N(C1)C(C)(C)C)C)CSc1nnc(s1)N
• InChI: InChI=1S/C14H23N5O2S2/c1-14(2,3)19-7-9(5-10(19)20)6-18(4)11(21)8-22-13-17-16-12(15)23-13/h9H,5-8H2,1-4H3,(H2,15,16)
• InChIKey: DZQBDFZQTCSGII-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-N-[(1-tert-butyl-5-oxopyrrolidin-3-yl)methyl]-N-methylacetamide
• IUPAC传统名: 2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-N-[(1-tert-butyl-5-oxopyrrolidin-3-yl)methyl]-N-methylacetamide
• 别名: 2-[(5-amino-1,3,4-thiadiazol-2-yl)thio]-N-[(1-tert-butyl-5-oxopyrrolidin-3-yl)methyl]-N-methylacetamide

理论计算性质

JChem

• Acid pKa: 14.45042
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.090405345
• LogD (pH = 7.4): -0.09040361
• Log P: -0.09040356
• 摩尔折射率: 94.6433 cm^3
• 极化性: 35.34166 Å^3
• 极化表面积: 92.42 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: -0.98
• LOG S: -2.28
• 极化表面积: 92.42 Å^2
• 可自由旋转的化学键: 6