N-{[(2S,4S)-4-fluoropyrrolidin-2-yl]methyl}-2-methyl-4-oxo-4,5,6,7-tetrahydro-1-benzofuran-3-carboxamide

• ChemBase编号: 852004
• 分子式: C15H19FN2O3
• 平均质量: 294.3213632
• 单一同位素质量: 294.1379707
• SMILES: c1(c2c(oc1C)CCCC2=O)C(=O)NC[C@H]1NC[C@H](C1)F
• Canonical SMILES: F[C@@H]1CN[C@@H](C1)CNC(=O)c1c(C)oc2c1C(=O)CCC2
• InChI: InChI=1S/C15H19FN2O3/c1-8-13(14-11(19)3-2-4-12(14)21-8)15(20)18-7-10-5-9(16)6-17-10/h9-10,17H,2-7H2,1H3,(H,18,20)/t9-,10-/m0/s1
• InChIKey: FHIYKSUKQRPUTE-UWVGGRQHSA-N

名称和登记号

名称

• IUPAC标准名: N-{[(2S,4S)-4-fluoropyrrolidin-2-yl]methyl}-2-methyl-4-oxo-4,5,6,7-tetrahydro-1-benzofuran-3-carboxamide
• IUPAC传统名: N-{[(2S,4S)-4-fluoropyrrolidin-2-yl]methyl}-2-methyl-4-oxo-6,7-dihydro-5H-1-benzofuran-3-carboxamide
• 别名: N-{[(2S,4S)-4-fluoropyrrolidin-2-yl]methyl}-2-methyl-4-oxo-4,5,6,7-tetrahydro-1-benzofuran-3-carboxamide

理论计算性质

JChem

• Acid pKa: 13.852448
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -2.6543121
• LogD (pH = 7.4): -1.0847807
• Log P: 0.3038968
• 摩尔折射率: 75.5578 cm^3
• 极化性: 28.29869 Å^3
• 极化表面积: 71.34 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 0.41
• LOG S: -1.7
• 极化表面积: 71.34 Å^2
• 可自由旋转的化学键: 3