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

• ChemBase编号: 315165
• 分子式: C17H26FN3O2
• 平均质量: 323.4056432
• 单一同位素质量: 323.20090531
• SMILES: N1(c2c(F)cncc2)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)c1ccncc1F
• InChI: InChI=1S/C17H26FN3O2/c1-12-6-20(7-13(2)23-12)8-14-9-21(10-15(14)11-22)17-3-4-19-5-16(17)18/h3-5,12-15,22H,6-11H2,1-2H3/t12-,13+,14-,15-/m1/s1
• InChIKey: BFDDGUWKHCSBHP-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-(3-fluoropyridin-4-yl)pyrrolidin-3-yl]methanol
• IUPAC传统名: [(3R,4R)-4-{[(2R,6S)-2,6-dimethylmorpholin-4-yl]methyl}-1-(3-fluoropyridin-4-yl)pyrrolidin-3-yl]methanol
• 别名: [(3R*,4R*)-4-{[(2R*,6S*)-2,6-dimethylmorpholin-4-yl]methyl}-1-(3-fluoropyridin-4-yl)pyrrolidin-3-yl]methanol

理论计算性质

JChem

• Acid pKa: 15.417476
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.1640007
• LogD (pH = 7.4): 0.100435734
• Log P: 0.67521465
• 摩尔折射率: 88.329 cm^3
• 极化性: 33.73043 Å^3
• 极化表面积: 48.83 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: 4
• 质子供体: 1
• Log P: 0.67
• LOG S: -1.12
• 极化表面积: 48.83 Å^2
• 可自由旋转的化学键: 4