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

• ChemBase编号: 515106
• 分子式: C18H31N5O2
• 平均质量: 349.47104
• 单一同位素质量: 349.24777526
• SMILES: c1(ncnn1CC)CN1C[C@H](NC(=O)C2CCOCC2)[C@H](C1)CCC
• Canonical SMILES: CCC[C@H]1CN(C[C@@H]1NC(=O)C1CCOCC1)Cc1ncnn1CC
• InChI: InChI=1S/C18H31N5O2/c1-3-5-15-10-22(12-17-19-13-20-23(17)4-2)11-16(15)21-18(24)14-6-8-25-9-7-14/h13-16H,3-12H2,1-2H3,(H,21,24)/t15-,16-/m0/s1
• InChIKey: JZWGUKCZVBWHJK-HOTGVXAUSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.436672
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.2500886
• LogD (pH = 7.4): 0.78675467
• Log P: 0.8454887
• 摩尔折射率: 109.0831 cm^3
• 极化性: 37.623135 Å^3
• 极化表面积: 72.28 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: 5
• 质子供体: 1
• Log P: 0.89
• LOG S: -2.51
• 极化表面积: 72.28 Å^2
• 可自由旋转的化学键: 7