(1S,2R)-N1-[2-(5-amino-1,3,4-thiadiazol-2-yl)ethyl]-N2-propylcyclohexane-1,2-dicarboxamide

• ChemBase编号: 846192
• 分子式: C15H25N5O2S
• 平均质量: 339.4563
• 单一同位素质量: 339.17289607
• SMILES: s1c(nnc1CCNC(=O)[C@@H]1[C@H](C(=O)NCCC)CCCC1)N
• Canonical SMILES: CCCNC(=O)[C@@H]1CCCC[C@@H]1C(=O)NCCc1nnc(s1)N
• InChI: InChI=1S/C15H25N5O2S/c1-2-8-17-13(21)10-5-3-4-6-11(10)14(22)18-9-7-12-19-20-15(16)23-12/h10-11H,2-9H2,1H3,(H2,16,20)(H,17,21)(H,18,22)/t10-,11+/m1/s1
• InChIKey: ZLZKGJQBTZSHIA-MNOVXSKESA-N

名称和登记号

名称

• IUPAC标准名: (1S,2R)-N1-[2-(5-amino-1,3,4-thiadiazol-2-yl)ethyl]-N2-propylcyclohexane-1,2-dicarboxamide
• IUPAC传统名: (1S,2R)-N1-[2-(5-amino-1,3,4-thiadiazol-2-yl)ethyl]-N2-propylcyclohexane-1,2-dicarboxamide
• 别名: (1S*,2R*)-N-[2-(5-amino-1,3,4-thiadiazol-2-yl)ethyl]-N'-propylcyclohexane-1,2-dicarboxamide

理论计算性质

JChem

• Acid pKa: 14.096883
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 0.49071655
• LogD (pH = 7.4): 0.49072057
• Log P: 0.49072072
• 摩尔折射率: 90.9401 cm^3
• 极化性: 34.08585 Å^3
• 极化表面积: 110.0 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: 0.37
• LOG S: -1.99
• 极化表面积: 110.0 Å^2
• 可自由旋转的化学键: 7