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

• ChemBase编号: 781353
• 分子式: C15H24N6O3S
• 平均质量: 368.45446
• 单一同位素质量: 368.16305966
• SMILES: s1c(nnc1CCNC(=O)[C@@H]1C[C@@H](C(=O)N2CCOCC2)CNC1)N
• Canonical SMILES: O=C([C@H]1CNC[C@@H](C1)C(=O)N1CCOCC1)NCCc1nnc(s1)N
• InChI: InChI=1S/C15H24N6O3S/c16-15-20-19-12(25-15)1-2-18-13(22)10-7-11(9-17-8-10)14(23)21-3-5-24-6-4-21/h10-11,17H,1-9H2,(H2,16,20)(H,18,22)/t10-,11-/m1/s1
• InChIKey: UMIUZSOJVDNIQY-GHMZBOCLSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.122962
• 质子受体: 7
• 质子供体: 3
• LogD (pH = 5.5): -5.1165895
• LogD (pH = 7.4): -3.6404846
• Log P: -2.0815434
• 摩尔折射率: 94.5601 cm^3
• 极化性: 35.645245 Å^3
• 极化表面积: 122.47 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: 6
• 质子供体: 3
• Log P: -1.58
• LOG S: -1.85
• 极化表面积: 122.47 Å^2
• 可自由旋转的化学键: 5