1-[(3R,4S)-3-amino-4-(propan-2-yl)pyrrolidin-1-yl]-4,4,4-trifluorobutan-1-one

• ChemBase编号: 397617
• 分子式: C11H19F3N2O
• 平均质量: 252.2765696
• 单一同位素质量: 252.1449479
• SMILES: N1(C[C@@H]([C@H](C1)N)C(C)C)C(=O)CCC(F)(F)F
• Canonical SMILES: CC([C@H]1CN(C[C@@H]1N)C(=O)CCC(F)(F)F)C
• InChI: InChI=1S/C11H19F3N2O/c1-7(2)8-5-16(6-9(8)15)10(17)3-4-11(12,13)14/h7-9H,3-6,15H2,1-2H3/t8-,9+/m1/s1
• InChIKey: VCESBYQMWQBTJK-BDAKNGLRSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(3R,4S)-3-amino-4-(propan-2-yl)pyrrolidin-1-yl]-4,4,4-trifluorobutan-1-one
• IUPAC传统名: 1-[(3R,4S)-3-amino-4-isopropylpyrrolidin-1-yl]-4,4,4-trifluorobutan-1-one
• 别名: (3R*,4S*)-4-isopropyl-1-(4,4,4-trifluorobutanoyl)-3-pyrrolidinamine

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): -1.8646301
• LogD (pH = 7.4): -0.86090565
• Log P: 1.1144593
• 摩尔折射率: 58.3529 cm^3
• 极化性: 22.338964 Å^3
• 极化表面积: 46.33 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: 1.5
• LOG S: -2.32
• 极化表面积: 46.33 Å^2
• 可自由旋转的化学键: 4