[(3R,5S)-1-[(3R,4R)-4-(2-ethyl-4-methyl-1H-imidazol-5-yl)-1-methylpyrrolidine-3-carbonyl]-5-(hydroxymethyl)piperidin-3-yl]methanol

• ChemBase编号: 665773
• 分子式: C19H32N4O3
• 平均质量: 364.48238
• 单一同位素质量: 364.2474409
• SMILES: [C@H]1([C@@H](c2c(nc([nH]2)CC)C)CN(C1)C)C(=O)N1C[C@H](C[C@H](C1)CO)CO
• Canonical SMILES: OC[C@@H]1C[C@H](CO)CN(C1)C(=O)[C@H]1CN(C[C@@H]1c1[nH]c(nc1C)CC)C
• InChI: InChI=1S/C19H32N4O3/c1-4-17-20-12(2)18(21-17)15-8-22(3)9-16(15)19(26)23-6-13(10-24)5-14(7-23)11-25/h13-16,24-25H,4-11H2,1-3H3,(H,20,21)/t13-,14+,15-,16-/m0/s1
• InChIKey: ZAZPZGVRLQTWBF-FZKCQIBNSA-N

名称和登记号

名称

• IUPAC标准名: [(3R,5S)-1-[(3R,4R)-4-(2-ethyl-4-methyl-1H-imidazol-5-yl)-1-methylpyrrolidine-3-carbonyl]-5-(hydroxymethyl)piperidin-3-yl]methanol
• IUPAC传统名: [(3R,5S)-1-[(3R,4R)-4-(2-ethyl-5-methyl-3H-imidazol-4-yl)-1-methylpyrrolidine-3-carbonyl]-5-(hydroxymethyl)piperidin-3-yl]methanol
• 别名: ((3R*,5S*)-1-{[(3R*,4R*)-4-(2-ethyl-4-methyl-1H-imidazol-5-yl)-1-methylpyrrolidin-3-yl]carbonyl}piperidine-3,5-diyl)dimethanol

理论计算性质

JChem

• Acid pKa: 14.541788
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -5.4829354
• LogD (pH = 7.4): -3.0877266
• Log P: -1.4539757
• 摩尔折射率: 101.0888 cm^3
• 极化性: 38.990932 Å^3
• 极化表面积: 92.69 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: 5
• 质子供体: 3
• Log P: -1.59
• LOG S: -1.81
• 极化表面积: 92.69 Å^2
• 可自由旋转的化学键: 5