N-[(3S,5S)-5-{[3-(1H-imidazol-1-yl)propyl]carbamoyl}-1-methylpyrrolidin-3-yl]morpholine-4-carboxamide

• ChemBase编号: 709813
• 分子式: C17H28N6O3
• 平均质量: 364.44262
• 单一同位素质量: 364.22228879
• SMILES: C(=O)(N1CCOCC1)N[C@H]1C[C@H](N(C1)C)C(=O)NCCCn1cncc1
• Canonical SMILES: CN1C[C@H](C[C@H]1C(=O)NCCCn1cncc1)NC(=O)N1CCOCC1
• InChI: InChI=1S/C17H28N6O3/c1-21-12-14(20-17(25)23-7-9-26-10-8-23)11-15(21)16(24)19-3-2-5-22-6-4-18-13-22/h4,6,13-15H,2-3,5,7-12H2,1H3,(H,19,24)(H,20,25)/t14-,15-/m0/s1
• InChIKey: LUEJWXISBCIJAE-GJZGRUSLSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.864293
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -3.603977
• LogD (pH = 7.4): -2.0143514
• Log P: -1.8709
• 摩尔折射率: 96.8476 cm^3
• 极化性: 37.303688 Å^3
• 极化表面积: 91.73 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: -1.84
• LOG S: -1.6
• 极化表面积: 91.73 Å^2
• 可自由旋转的化学键: 6