[(3R,4R)-4-{[(2R,6S)-2,6-dimethylmorpholin-4-yl]methyl}-1-[5-(1H-imidazol-1-ylmethyl)furan-2-carbonyl]pyrrolidin-3-yl]methanol

• ChemBase编号: 715466
• 分子式: C21H30N4O4
• 平均质量: 402.4873
• 单一同位素质量: 402.22670546
• SMILES: N1(C(=O)c2oc(cc2)Cn2cncc2)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)c1ccc(o1)Cn1cncc1
• InChI: InChI=1S/C21H30N4O4/c1-15-7-24(8-16(2)28-15)9-17-10-25(11-18(17)13-26)21(27)20-4-3-19(29-20)12-23-6-5-22-14-23/h3-6,14-18,26H,7-13H2,1-2H3/t15-,16+,17-,18-/m1/s1
• InChIKey: MNJAPPLFRSYPRX-XMTFNYHQSA-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-[5-(1H-imidazol-1-ylmethyl)furan-2-carbonyl]pyrrolidin-3-yl]methanol
• IUPAC传统名: [(3R,4R)-4-{[(2R,6S)-2,6-dimethylmorpholin-4-yl]methyl}-1-[5-(imidazol-1-ylmethyl)furan-2-carbonyl]pyrrolidin-3-yl]methanol
• 别名: {(3R*,4R*)-4-{[(2R*,6S*)-2,6-dimethylmorpholin-4-yl]methyl}-1-[5-(1H-imidazol-1-ylmethyl)-2-furoyl]pyrrolidin-3-yl}methanol

理论计算性质

JChem

• Acid pKa: 15.417322
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.9366906
• LogD (pH = 7.4): -0.7735365
• Log P: -0.24993935
• 摩尔折射率: 109.4452 cm^3
• 极化性: 41.729794 Å^3
• 极化表面积: 83.97 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: 6
• 质子供体: 1
• Log P: -0.8
• LOG S: -2.76
• 极化表面积: 83.97 Å^2
• 可自由旋转的化学键: 6