N-[(3R,4S)-1-(1H-imidazol-2-ylmethyl)-4-(propan-2-yl)pyrrolidin-3-yl]oxane-4-carboxamide

• ChemBase编号: 696223
• 分子式: C17H28N4O2
• 平均质量: 320.42982
• 单一同位素质量: 320.22122616
• SMILES: N1(C[C@@H]([C@@H](NC(=O)C2CCOCC2)C1)C(C)C)Cc1ncc[nH]1
• Canonical SMILES: CC([C@H]1CN(C[C@@H]1NC(=O)C1CCOCC1)Cc1ncc[nH]1)C
• InChI: InChI=1S/C17H28N4O2/c1-12(2)14-9-21(11-16-18-5-6-19-16)10-15(14)20-17(22)13-3-7-23-8-4-13/h5-6,12-15H,3-4,7-11H2,1-2H3,(H,18,19)(H,20,22)/t14-,15+/m1/s1
• InChIKey: BZTSDOCYLFPRAV-CABCVRRESA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.617995
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.8920663
• LogD (pH = 7.4): 0.3281762
• Log P: 0.47132078
• 摩尔折射率: 89.1594 cm^3
• 极化性: 34.8993 Å^3
• 极化表面积: 70.25 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 0.41
• LOG S: -1.89
• 极化表面积: 70.25 Å^2
• 可自由旋转的化学键: 5