(1R,2S)-1-{[4-(3,3,3-trifluoropropyl)pyrimidin-2-yl]amino}-2,3-dihydro-1H-inden-2-ol

• ChemBase编号: 620547
• 分子式: C16H16F3N3O
• 平均质量: 323.3129496
• 单一同位素质量: 323.12454681
• SMILES: [C@H]1(c2c(C[C@@H]1O)cccc2)Nc1nc(ccn1)CCC(F)(F)F
• Canonical SMILES: O[C@H]1Cc2c([C@H]1Nc1nccc(n1)CCC(F)(F)F)cccc2
• InChI: InChI=1S/C16H16F3N3O/c17-16(18,19)7-5-11-6-8-20-15(21-11)22-14-12-4-2-1-3-10(12)9-13(14)23/h1-4,6,8,13-14,23H,5,7,9H2,(H,20,21,22)/t13-,14+/m0/s1
• InChIKey: HURWGUJXCXXPAX-UONOGXRCSA-N

名称和登记号

名称

• IUPAC标准名: (1R,2S)-1-{[4-(3,3,3-trifluoropropyl)pyrimidin-2-yl]amino}-2,3-dihydro-1H-inden-2-ol
• IUPAC传统名: (1R,2S)-1-{[4-(3,3,3-trifluoropropyl)pyrimidin-2-yl]amino}-2,3-dihydro-1H-inden-2-ol
• 别名: (1R,2S)-1-{[4-(3,3,3-trifluoropropyl)pyrimidin-2-yl]amino}indan-2-ol

理论计算性质

JChem

• Acid pKa: 13.330256
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.849238
• LogD (pH = 7.4): 2.8615694
• Log P: 2.8617296
• 摩尔折射率: 81.0197 cm^3
• 极化性: 29.3328 Å^3
• 极化表面积: 58.04 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: 2
• Log P: 2.29
• LOG S: -3.51
• 极化表面积: 58.04 Å^2
• 可自由旋转的化学键: 4