1-(2,3-dihydro-1H-inden-2-yl)-4-{[5-(trifluoromethyl)pyridin-2-yl]amino}pyrrolidin-2-one

• ChemBase编号: 647400
• 分子式: C19H18F3N3O
• 平均质量: 361.3609296
• 单一同位素质量: 361.14019687
• SMILES: N1(C(=O)CC(C1)Nc1ncc(C(F)(F)F)cc1)C1Cc2c(C1)cccc2
• Canonical SMILES: O=C1CC(CN1C1Cc2c(C1)cccc2)Nc1ccc(cn1)C(F)(F)F
• InChI: InChI=1S/C19H18F3N3O/c20-19(21,22)14-5-6-17(23-10-14)24-15-9-18(26)25(11-15)16-7-12-3-1-2-4-13(12)8-16/h1-6,10,15-16H,7-9,11H2,(H,23,24)
• InChIKey: NHJUOXXXGJNMKV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2,3-dihydro-1H-inden-2-yl)-4-{[5-(trifluoromethyl)pyridin-2-yl]amino}pyrrolidin-2-one
• IUPAC传统名: 1-(2,3-dihydro-1H-inden-2-yl)-4-{[5-(trifluoromethyl)pyridin-2-yl]amino}pyrrolidin-2-one
• 别名: 1-(2,3-dihydro-1H-inden-2-yl)-4-{[5-(trifluoromethyl)pyridin-2-yl]amino}pyrrolidin-2-one

理论计算性质

JChem

• Acid pKa: 19.577808
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.8095906
• LogD (pH = 7.4): 3.0528078
• Log P: 3.057095
• 摩尔折射率: 92.8303 cm^3
• 极化性: 33.856075 Å^3
• 极化表面积: 45.23 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: 2
• 质子供体: 1
• Log P: 3.68
• LOG S: -4.98
• 极化表面积: 45.23 Å^2
• 可自由旋转的化学键: 4