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

• ChemBase编号: 525563
• 分子式: C16H25N5O2S
• 平均质量: 351.467
• 单一同位素质量: 351.17289607
• SMILES: C(=O)([C@H]1C[C@@H](C(=O)NCCc2nnc(s2)C)CNC1)N1CCCC1
• Canonical SMILES: O=C([C@H]1CNC[C@H](C1)C(=O)N1CCCC1)NCCc1nnc(s1)C
• InChI: InChI=1S/C16H25N5O2S/c1-11-19-20-14(24-11)4-5-18-15(22)12-8-13(10-17-9-12)16(23)21-6-2-3-7-21/h12-13,17H,2-10H2,1H3,(H,18,22)/t12-,13+/m1/s1
• InChIKey: SHGPTYUVFQNXKL-OLZOCXBDSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.13716
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -4.2245507
• LogD (pH = 7.4): -2.748447
• Log P: -1.1895049
• 摩尔折射率: 93.2936 cm^3
• 极化性: 35.50093 Å^3
• 极化表面积: 87.22 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: 2
• Log P: -0.9
• LOG S: -2.3
• 极化表面积: 87.22 Å^2
• 可自由旋转的化学键: 5