N-[(3S,5S)-5-{[2-(1H-imidazol-4-yl)ethyl]carbamoyl}-1-methylpyrrolidin-3-yl]-3,5-dimethyl-1,2-oxazole-4-carboxamide

• ChemBase编号: 341974
• 分子式: C17H24N6O3
• 平均质量: 360.41086
• 单一同位素质量: 360.19098866
• SMILES: c1(C(=O)N[C@H]2C[C@H](N(C2)C)C(=O)NCCc2nc[nH]c2)c(onc1C)C
• Canonical SMILES: CN1C[C@H](C[C@H]1C(=O)NCCc1nc[nH]c1)NC(=O)c1c(C)noc1C
• InChI: InChI=1S/C17H24N6O3/c1-10-15(11(2)26-22-10)17(25)21-13-6-14(23(3)8-13)16(24)19-5-4-12-7-18-9-20-12/h7,9,13-14H,4-6,8H2,1-3H3,(H,18,20)(H,19,24)(H,21,25)/t13-,14-/m0/s1
• InChIKey: COGRNMLWQUEFAC-KBPBESRZSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3S,5S)-5-{[2-(1H-imidazol-4-yl)ethyl]carbamoyl}-1-methylpyrrolidin-3-yl]-3,5-dimethyl-1,2-oxazole-4-carboxamide
• IUPAC传统名: N-[(3S,5S)-5-{[2-(1H-imidazol-4-yl)ethyl]carbamoyl}-1-methylpyrrolidin-3-yl]-3,5-dimethyl-1,2-oxazole-4-carboxamide
• 别名: N-[(3S,5S)-5-({[2-(1H-imidazol-4-yl)ethyl]amino}carbonyl)-1-methylpyrrolidin-3-yl]-3,5-dimethylisoxazole-4-carboxamide

理论计算性质

JChem

• LogD (pH = 5.5): -2.8676047
• LogD (pH = 7.4): -1.3406179
• Log P: -1.2589538
• 摩尔折射率: 96.0954 cm^3
• 极化性: 35.914726 Å^3
• 极化表面积: 116.15 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• Acid pKa: 12.931555
• 质子受体: 5
• 质子供体: 3

Provided by Chembridge

• Log P: -1.78
• LOG S: -1.61
• 极化表面积: 116.15 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 6
• 质子供体: 3