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

• ChemBase编号: 335454
• 分子式: C15H24N6O2S
• 平均质量: 352.45506
• 单一同位素质量: 352.16814504
• SMILES: s1c(nnc1CCNC(=O)[C@@H]1C[C@H](C(=O)N2CCCC2)CNC1)N
• Canonical SMILES: O=C([C@H]1CNC[C@H](C1)C(=O)N1CCCC1)NCCc1nnc(s1)N
• InChI: InChI=1S/C15H24N6O2S/c16-15-20-19-12(24-15)3-4-18-13(22)10-7-11(9-17-8-10)14(23)21-5-1-2-6-21/h10-11,17H,1-9H2,(H2,16,20)(H,18,22)/t10-,11+/m1/s1
• InChIKey: KNDZHJYCUYXFML-MNOVXSKESA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.130578
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): -4.492292
• LogD (pH = 7.4): -3.0161874
• Log P: -1.4572455
• 摩尔折射率: 93.0266 cm^3
• 极化性: 34.903324 Å^3
• 极化表面积: 113.24 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 3
• Log P: -1.09
• LOG S: -2.15
• 极化表面积: 113.24 Å^2
• 可自由旋转的化学键: 5