[(3R,4R)-4-{[(2R,6S)-2,6-dimethylmorpholin-4-yl]methyl}-1-(5-fluoro-2-methoxybenzoyl)pyrrolidin-3-yl]methanol

• ChemBase编号: 818753
• 分子式: C20H29FN2O4
• 平均质量: 380.4536632
• 单一同位素质量: 380.21113564
• SMILES: N1(C(=O)c2c(ccc(c2)F)OC)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)c1cc(F)ccc1OC
• InChI: InChI=1S/C20H29FN2O4/c1-13-7-22(8-14(2)27-13)9-15-10-23(11-16(15)12-24)20(25)18-6-17(21)4-5-19(18)26-3/h4-6,13-16,24H,7-12H2,1-3H3/t13-,14+,15-,16-/m1/s1
• InChIKey: ZABWHDLCQFPXAE-QKPAOTATSA-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-fluoro-2-methoxybenzoyl)pyrrolidin-3-yl]methanol
• IUPAC传统名: [(3R,4R)-4-{[(2R,6S)-2,6-dimethylmorpholin-4-yl]methyl}-1-(5-fluoro-2-methoxybenzoyl)pyrrolidin-3-yl]methanol
• 别名: [(3R*,4R*)-4-{[(2R*,6S*)-2,6-dimethylmorpholin-4-yl]methyl}-1-(5-fluoro-2-methoxybenzoyl)pyrrolidin-3-yl]methanol

理论计算性质

JChem

• Acid pKa: 15.417323
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.2704414
• LogD (pH = 7.4): 0.43905947
• Log P: 0.9251644
• 摩尔折射率: 101.3923 cm^3
• 极化性: 38.873924 Å^3
• 极化表面积: 62.24 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: 1
• Log P: 0.59
• LOG S: -2.48
• 极化表面积: 62.24 Å^2
• 可自由旋转的化学键: 5