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

• ChemBase编号: 509650
• 分子式: C17H28N4O3
• 平均质量: 336.42922
• 单一同位素质量: 336.21614078
• SMILES: n1c(onc1C)CN1C[C@H](NC(=O)C2CCOCC2)[C@H](C1)CCC
• Canonical SMILES: CCC[C@H]1CN(C[C@@H]1NC(=O)C1CCOCC1)Cc1onc(n1)C
• InChI: InChI=1S/C17H28N4O3/c1-3-4-14-9-21(11-16-18-12(2)20-24-16)10-15(14)19-17(22)13-5-7-23-8-6-13/h13-15H,3-11H2,1-2H3,(H,19,22)/t14-,15-/m0/s1
• InChIKey: IQBQDLDOIYACLU-GJZGRUSLSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.094719
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.19669817
• LogD (pH = 7.4): 0.9823829
• Log P: 1.068854
• 摩尔折射率: 91.4975 cm^3
• 极化性: 34.99439 Å^3
• 极化表面积: 80.49 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 0.74
• LOG S: -2.29
• 极化表面积: 80.49 Å^2
• 可自由旋转的化学键: 6