4-cyano-N-[(3R,4S)-1-(2-hydroxyethyl)-4-propylpyrrolidin-3-yl]oxane-4-carboxamide

• ChemBase编号: 674987
• 分子式: C16H27N3O3
• 平均质量: 309.40388
• 单一同位素质量: 309.20524174
• SMILES: C1(C(=O)N[C@@H]2[C@H](CN(C2)CCO)CCC)(C#N)CCOCC1
• Canonical SMILES: CCC[C@H]1CN(C[C@@H]1NC(=O)C1(C#N)CCOCC1)CCO
• InChI: InChI=1S/C16H27N3O3/c1-2-3-13-10-19(6-7-20)11-14(13)18-15(21)16(12-17)4-8-22-9-5-16/h13-14,20H,2-11H2,1H3,(H,18,21)/t13-,14-/m0/s1
• InChIKey: AMEWKQXDROUQAR-KBPBESRZSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 7.2138953
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.4534209
• LogD (pH = 7.4): -0.99520326
• Log P: -0.7860759
• 摩尔折射率: 83.8072 cm^3
• 极化性: 32.66046 Å^3
• 极化表面积: 85.59 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: 5
• 质子供体: 2
• Log P: 0.15
• LOG S: -3.16
• 极化表面积: 85.59 Å^2
• 可自由旋转的化学键: 6