[(3R,4R)-4-{[(2R,6S)-2,6-dimethylmorpholin-4-yl]methyl}-1-(4-methyl-1H-imidazole-2-carbonyl)pyrrolidin-3-yl]methanol

• ChemBase编号: 634275
• 分子式: C17H28N4O3
• 平均质量: 336.42922
• 单一同位素质量: 336.21614078
• SMILES: N1(C(=O)c2nc(c[nH]2)C)C[C@H]([C@H](C1)CO)CN1C[C@H](O[C@H](C1)C)C
• Canonical SMILES: OC[C@H]1CN(C[C@H]1CN1C[C@H](C)O[C@@H](C1)C)C(=O)c1[nH]cc(n1)C
• InChI: InChI=1S/C17H28N4O3/c1-11-4-18-16(19-11)17(23)21-8-14(15(9-21)10-22)7-20-5-12(2)24-13(3)6-20/h4,12-15,22H,5-10H2,1-3H3,(H,18,19)/t12-,13+,14-,15-/m1/s1
• InChIKey: BSFBDWGAXKZSNC-LXTVHRRPSA-N

名称和登记号

名称

• IUPAC标准名: [(3R,4R)-4-{[(2R,6S)-2,6-dimethylmorpholin-4-yl]methyl}-1-(4-methyl-1H-imidazole-2-carbonyl)pyrrolidin-3-yl]methanol
• IUPAC传统名: [(3R,4R)-4-{[(2R,6S)-2,6-dimethylmorpholin-4-yl]methyl}-1-(4-methyl-1H-imidazole-2-carbonyl)pyrrolidin-3-yl]methanol
• 别名: {(3R*,4R*)-4-{[(2R*,6S*)-2,6-dimethylmorpholin-4-yl]methyl}-1-[(4-methyl-1H-imidazol-2-yl)carbonyl]pyrrolidin-3-yl}methanol

理论计算性质

JChem

• Acid pKa: 11.242456
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.8970912
• LogD (pH = 7.4): -1.1778324
• Log P: -0.66942126
• 摩尔折射率: 91.7362 cm^3
• 极化性: 35.26802 Å^3
• 极化表面积: 81.69 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: -0.9
• LOG S: -2.19
• 极化表面积: 81.69 Å^2
• 可自由旋转的化学键: 4