3-phenyl-1-[4-(3,3,3-trifluoropropyl)pyrimidin-2-yl]pyrrolidin-3-ol

• ChemBase编号: 512699
• 分子式: C17H18F3N3O
• 平均质量: 337.3395296
• 单一同位素质量: 337.14019687
• SMILES: c1(N2CC(CC2)(c2ccccc2)O)nc(ccn1)CCC(F)(F)F
• Canonical SMILES: FC(CCc1ccnc(n1)N1CCC(C1)(O)c1ccccc1)(F)F
• InChI: InChI=1S/C17H18F3N3O/c18-17(19,20)8-6-14-7-10-21-15(22-14)23-11-9-16(24,12-23)13-4-2-1-3-5-13/h1-5,7,10,24H,6,8-9,11-12H2
• InChIKey: GZUAJKXYVNBXMZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-phenyl-1-[4-(3,3,3-trifluoropropyl)pyrimidin-2-yl]pyrrolidin-3-ol
• IUPAC传统名: 3-phenyl-1-[4-(3,3,3-trifluoropropyl)pyrimidin-2-yl]pyrrolidin-3-ol
• 别名: 3-phenyl-1-[4-(3,3,3-trifluoropropyl)pyrimidin-2-yl]pyrrolidin-3-ol

理论计算性质

JChem

• Acid pKa: 13.649837
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.2000513
• LogD (pH = 7.4): 3.209422
• Log P: 3.2095432
• 摩尔折射率: 85.0607 cm^3
• 极化性: 31.221815 Å^3
• 极化表面积: 49.25 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: 3
• 质子供体: 1
• Log P: 2.81
• LOG S: -4.06
• 极化表面积: 49.25 Å^2
• 可自由旋转的化学键: 4