(3S,4S)-1-(1H-imidazol-2-ylmethyl)-4-[4-(morpholine-4-carbonyl)piperazin-1-yl]pyrrolidin-3-ol

• ChemBase编号: 442108
• 分子式: C17H28N6O3
• 平均质量: 364.44262
• 单一同位素质量: 364.22228879
• SMILES: C(=O)(N1CCN([C@@H]2[C@H](CN(C2)Cc2ncc[nH]2)O)CC1)N1CCOCC1
• Canonical SMILES: O[C@H]1CN(C[C@@H]1N1CCN(CC1)C(=O)N1CCOCC1)Cc1ncc[nH]1
• InChI: InChI=1S/C17H28N6O3/c24-15-12-20(13-16-18-1-2-19-16)11-14(15)21-3-5-22(6-4-21)17(25)23-7-9-26-10-8-23/h1-2,14-15,24H,3-13H2,(H,18,19)/t14-,15-/m0/s1
• InChIKey: VAZMVNMEEQCMMG-GJZGRUSLSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4S)-1-(1H-imidazol-2-ylmethyl)-4-[4-(morpholine-4-carbonyl)piperazin-1-yl]pyrrolidin-3-ol
• IUPAC传统名: (3S,4S)-1-(1H-imidazol-2-ylmethyl)-4-[4-(morpholine-4-carbonyl)piperazin-1-yl]pyrrolidin-3-ol
• 别名: (3S*,4S*)-1-(1H-imidazol-2-ylmethyl)-4-[4-(4-morpholinylcarbonyl)-1-piperazinyl]-3-pyrrolidinol

理论计算性质

JChem

• Acid pKa: 12.6067915
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -3.7565315
• LogD (pH = 7.4): -2.0722904
• Log P: -1.8847892
• 摩尔折射率: 96.4312 cm^3
• 极化性: 37.503468 Å^3
• 极化表面积: 88.17 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: -1.92
• LOG S: -1.53
• 极化表面积: 88.17 Å^2
• 可自由旋转的化学键: 3