N-[(3R,4S)-1-(5-methyl-1,3,4-thiadiazol-2-yl)-4-propylpyrrolidin-3-yl]oxane-4-carboxamide

• ChemBase编号: 524749
• 分子式: C16H26N4O2S
• 平均质量: 338.46824
• 单一同位素质量: 338.17764709
• SMILES: c1(sc(nn1)C)N1C[C@H](NC(=O)C2CCOCC2)[C@H](C1)CCC
• Canonical SMILES: CCC[C@H]1CN(C[C@@H]1NC(=O)C1CCOCC1)c1nnc(s1)C
• InChI: InChI=1S/C16H26N4O2S/c1-3-4-13-9-20(16-19-18-11(2)23-16)10-14(13)17-15(21)12-5-7-22-8-6-12/h12-14H,3-10H2,1-2H3,(H,17,21)/t13-,14-/m0/s1
• InChIKey: INDVGSUMRKTVBY-KBPBESRZSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3R,4S)-1-(5-methyl-1,3,4-thiadiazol-2-yl)-4-propylpyrrolidin-3-yl]oxane-4-carboxamide
• IUPAC传统名: N-[(3R,4S)-1-(5-methyl-1,3,4-thiadiazol-2-yl)-4-propylpyrrolidin-3-yl]oxane-4-carboxamide
• 别名: N-[(3R*,4S*)-1-(5-methyl-1,3,4-thiadiazol-2-yl)-4-propyl-3-pyrrolidinyl]tetrahydro-2H-pyran-4-carboxamide

理论计算性质

JChem

• Acid pKa: 15.155503
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.4231586
• LogD (pH = 7.4): 1.4231815
• Log P: 1.4231819
• 摩尔折射率: 92.0611 cm^3
• 极化性: 34.577423 Å^3
• 极化表面积: 67.35 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: 4
• 质子供体: 1
• Log P: 0.45
• LOG S: -2.05
• 极化表面积: 67.35 Å^2
• 可自由旋转的化学键: 5