[(3R,4R)-1-[5-chloro-3-(trifluoromethyl)pyridin-2-yl]-4-(morpholin-4-ylmethyl)pyrrolidin-3-yl]methanol

• ChemBase编号: 675766
• 分子式: C16H21ClF3N3O2
• 平均质量: 379.8050496
• 单一同位素质量: 379.12743927
• SMILES: N1(c2c(C(F)(F)F)cc(cn2)Cl)C[C@H]([C@H](C1)CO)CN1CCOCC1
• Canonical SMILES: OC[C@H]1CN(C[C@H]1CN1CCOCC1)c1ncc(cc1C(F)(F)F)Cl
• InChI: InChI=1S/C16H21ClF3N3O2/c17-13-5-14(16(18,19)20)15(21-6-13)23-8-11(12(9-23)10-24)7-22-1-3-25-4-2-22/h5-6,11-12,24H,1-4,7-10H2/t11-,12-/m1/s1
• InChIKey: JNMMISRYRZYHPQ-VXGBXAGGSA-N

名称和登记号

名称

• IUPAC标准名: [(3R,4R)-1-[5-chloro-3-(trifluoromethyl)pyridin-2-yl]-4-(morpholin-4-ylmethyl)pyrrolidin-3-yl]methanol
• IUPAC传统名: [(3R,4R)-1-[5-chloro-3-(trifluoromethyl)pyridin-2-yl]-4-(morpholin-4-ylmethyl)pyrrolidin-3-yl]methanol
• 别名: [(3R*,4R*)-1-[5-chloro-3-(trifluoromethyl)pyridin-2-yl]-4-(morpholin-4-ylmethyl)pyrrolidin-3-yl]methanol

理论计算性质

JChem

• Acid pKa: 15.417403
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.16078652
• LogD (pH = 7.4): 1.596771
• Log P: 1.7757133
• 摩尔折射率: 90.367 cm^3
• 极化性: 33.489723 Å^3
• 极化表面积: 48.83 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: 4
• 质子供体: 1
• Log P: 2.27
• LOG S: -2.9
• 极化表面积: 48.83 Å^2
• 可自由旋转的化学键: 5