2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-1-[(3S,4S)-3-hydroxy-4-(pyrrolidin-1-yl)pyrrolidin-1-yl]ethan-1-one

• ChemBase编号: 480338
• 分子式: C12H19N5O2S2
• 平均质量: 329.44156
• 单一同位素质量: 329.09801687
• SMILES: N1(C[C@@H]([C@H](C1)O)N1CCCC1)C(=O)CSc1sc(nn1)N
• Canonical SMILES: Nc1nnc(s1)SCC(=O)N1C[C@@H]([C@H](C1)O)N1CCCC1
• InChI: InChI=1S/C12H19N5O2S2/c13-11-14-15-12(21-11)20-7-10(19)17-5-8(9(18)6-17)16-3-1-2-4-16/h8-9,18H,1-7H2,(H2,13,14)/t8-,9-/m0/s1
• InChIKey: UBFURXARCOWAKG-IUCAKERBSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-1-[(3S,4S)-3-hydroxy-4-(pyrrolidin-1-yl)pyrrolidin-1-yl]ethan-1-one
• IUPAC传统名: 2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-1-[(3S,4S)-3-hydroxy-4-(pyrrolidin-1-yl)pyrrolidin-1-yl]ethanone
• 别名: (3'S*,4'S*)-1'-{[(5-amino-1,3,4-thiadiazol-2-yl)thio]acetyl}-1,3'-bipyrrolidin-4'-ol

理论计算性质

JChem

• Acid pKa: 13.984134
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -3.0545602
• LogD (pH = 7.4): -1.2912395
• Log P: -0.5945088
• 摩尔折射率: 84.8667 cm^3
• 极化性: 31.886505 Å^3
• 极化表面积: 95.58 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: 5
• 质子供体: 2
• Log P: -0.15
• LOG S: -2.78
• 极化表面积: 95.58 Å^2
• 可自由旋转的化学键: 4