N-[(3R,4S)-1-[(1-ethyl-1H-pyrazol-4-yl)methyl]-4-propylpyrrolidin-3-yl]oxane-4-carboxamide

• ChemBase编号: 517990
• 分子式: C19H32N4O2
• 平均质量: 348.48298
• 单一同位素质量: 348.25252628
• SMILES: N1(C[C@H](NC(=O)C2CCOCC2)[C@H](C1)CCC)Cc1cn(nc1)CC
• Canonical SMILES: CCC[C@H]1CN(C[C@@H]1NC(=O)C1CCOCC1)Cc1cnn(c1)CC
• InChI: InChI=1S/C19H32N4O2/c1-3-5-17-13-22(11-15-10-20-23(4-2)12-15)14-18(17)21-19(24)16-6-8-25-9-7-16/h10,12,16-18H,3-9,11,13-14H2,1-2H3,(H,21,24)/t17-,18-/m0/s1
• InChIKey: AGVDPPKSOJERHP-ROUUACIJSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.600737
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.9089124
• LogD (pH = 7.4): 0.8406759
• Log P: 1.4588419
• 摩尔折射率: 110.582 cm^3
• 极化性: 38.489727 Å^3
• 极化表面积: 59.39 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.84
• LOG S: -2.46
• 极化表面积: 59.39 Å^2
• 可自由旋转的化学键: 7