(2S)-N-({2-[3-(trifluoromethyl)phenoxy]pyridin-3-yl}methyl)pyrrolidine-2-carboxamide

• ChemBase编号: 786001
• 分子式: C18H18F3N3O2
• 平均质量: 365.3496296
• 单一同位素质量: 365.13511149
• SMILES: C(c1cc(Oc2c(CNC(=O)[C@H]3NCCC3)cccn2)ccc1)(F)(F)F
• Canonical SMILES: O=C([C@@H]1CCCN1)NCc1cccnc1Oc1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C18H18F3N3O2/c19-18(20,21)13-5-1-6-14(10-13)26-17-12(4-2-9-23-17)11-24-16(25)15-7-3-8-22-15/h1-2,4-6,9-10,15,22H,3,7-8,11H2,(H,24,25)/t15-/m0/s1
• InChIKey: UKBJGBRIPXRZGT-HNNXBMFYSA-N

名称和登记号

名称

• IUPAC标准名: (2S)-N-({2-[3-(trifluoromethyl)phenoxy]pyridin-3-yl}methyl)pyrrolidine-2-carboxamide
• IUPAC传统名: (2S)-N-({2-[3-(trifluoromethyl)phenoxy]pyridin-3-yl}methyl)pyrrolidine-2-carboxamide
• 别名: N-({2-[3-(trifluoromethyl)phenoxy]pyridin-3-yl}methyl)-L-prolinamide

理论计算性质

JChem

• Acid pKa: 13.286354
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.4069745
• LogD (pH = 7.4): 0.45246017
• Log P: 2.798986
• 摩尔折射率: 89.7669 cm^3
• 极化性: 33.890472 Å^3
• 极化表面积: 63.25 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: 4
• 质子供体: 2
• Log P: 0.68
• LOG S: -2.44
• 极化表面积: 63.25 Å^2
• 可自由旋转的化学键: 5