4-cyano-N-[(3R,4S)-1-(1H-imidazol-4-ylmethyl)-4-propylpyrrolidin-3-yl]oxane-4-carboxamide

• ChemBase编号: 769252
• 分子式: C18H27N5O2
• 平均质量: 345.43928
• 单一同位素质量: 345.21647513
• SMILES: C1(C(=O)N[C@@H]2[C@H](CN(C2)Cc2nc[nH]c2)CCC)(C#N)CCOCC1
• Canonical SMILES: CCC[C@H]1CN(C[C@@H]1NC(=O)C1(C#N)CCOCC1)Cc1c[nH]cn1
• InChI: InChI=1S/C18H27N5O2/c1-2-3-14-9-23(10-15-8-20-13-21-15)11-16(14)22-17(24)18(12-19)4-6-25-7-5-18/h8,13-14,16H,2-7,9-11H2,1H3,(H,20,21)(H,22,24)/t14-,16-/m0/s1
• InChIKey: HGGLYEFDMRYGMY-HOCLYGCPSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.021279
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.0202323
• LogD (pH = 7.4): 0.080174275
• Log P: 0.44283158
• 摩尔折射率: 94.5601 cm^3
• 极化性: 36.597385 Å^3
• 极化表面积: 94.04 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: -0.47
• LOG S: -2.89
• 极化表面积: 94.04 Å^2
• 可自由旋转的化学键: 6