N-[(3R,4S)-1-(cyclobutylmethyl)-4-propylpyrrolidin-3-yl]oxane-4-carboxamide

• ChemBase编号: 573991
• 分子式: C18H32N2O2
• 平均质量: 308.45888
• 单一同位素质量: 308.24637827
• SMILES: N1(C[C@H](NC(=O)C2CCOCC2)[C@H](C1)CCC)CC1CCC1
• Canonical SMILES: CCC[C@H]1CN(C[C@@H]1NC(=O)C1CCOCC1)CC1CCC1
• InChI: InChI=1S/C18H32N2O2/c1-2-4-16-12-20(11-14-5-3-6-14)13-17(16)19-18(21)15-7-9-22-10-8-15/h14-17H,2-13H2,1H3,(H,19,21)/t16-,17-/m0/s1
• InChIKey: UNKFMNRVOCXXFC-IRXDYDNUSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.9346
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.2162825
• LogD (pH = 7.4): 0.04995365
• Log P: 2.1748466
• 摩尔折射率: 88.8604 cm^3
• 极化性: 35.121487 Å^3
• 极化表面积: 41.57 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: 3
• 质子供体: 1
• Log P: 2.33
• LOG S: -3.44
• 极化表面积: 41.57 Å^2
• 可自由旋转的化学键: 6