(3R,5R)-N-[(5-amino-1,3,4-thiadiazol-2-yl)methyl]-5-(pyrrolidine-1-carbonyl)piperidine-3-carboxamide

• ChemBase编号: 316942
• 分子式: C14H22N6O2S
• 平均质量: 338.42848
• 单一同位素质量: 338.15249497
• SMILES: s1c(nnc1CNC(=O)[C@@H]1C[C@@H](C(=O)N2CCCC2)CNC1)N
• Canonical SMILES: O=C([C@H]1CNC[C@@H](C1)C(=O)N1CCCC1)NCc1nnc(s1)N
• InChI: InChI=1S/C14H22N6O2S/c15-14-19-18-11(23-14)8-17-12(21)9-5-10(7-16-6-9)13(22)20-3-1-2-4-20/h9-10,16H,1-8H2,(H2,15,19)(H,17,21)/t9-,10-/m1/s1
• InChIKey: CUPNHDMTCCHDAQ-NXEZZACHSA-N

名称和登记号

名称

• IUPAC标准名: (3R,5R)-N-[(5-amino-1,3,4-thiadiazol-2-yl)methyl]-5-(pyrrolidine-1-carbonyl)piperidine-3-carboxamide
• IUPAC传统名: (3R,5R)-N-[(5-amino-1,3,4-thiadiazol-2-yl)methyl]-5-(pyrrolidine-1-carbonyl)piperidine-3-carboxamide
• 别名: (3R*,5R*)-N-[(5-amino-1,3,4-thiadiazol-2-yl)methyl]-5-(pyrrolidin-1-ylcarbonyl)piperidine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 13.064342
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): -4.7292976
• LogD (pH = 7.4): -3.253188
• Log P: -1.6942582
• 摩尔折射率: 88.3272 cm^3
• 极化性: 33.077198 Å^3
• 极化表面积: 113.24 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: 3
• Log P: -1.26
• LOG S: -1.9
• 极化表面积: 113.24 Å^2
• 可自由旋转的化学键: 4