3,4-difluoro-N-[(3R,4S)-1-[(methylcarbamoyl)methyl]-4-(propan-2-yl)pyrrolidin-3-yl]benzamide

• ChemBase编号: 729279
• 分子式: C17H23F2N3O2
• 平均质量: 339.3802264
• 单一同位素质量: 339.17583343
• SMILES: N1(C[C@@H]([C@@H](NC(=O)c2cc(c(cc2)F)F)C1)C(C)C)CC(=O)NC
• Canonical SMILES: CNC(=O)CN1C[C@@H]([C@H](C1)NC(=O)c1ccc(c(c1)F)F)C(C)C
• InChI: InChI=1S/C17H23F2N3O2/c1-10(2)12-7-22(9-16(23)20-3)8-15(12)21-17(24)11-4-5-13(18)14(19)6-11/h4-6,10,12,15H,7-9H2,1-3H3,(H,20,23)(H,21,24)/t12-,15+/m1/s1
• InChIKey: LJHVNIDRUWKXTH-DOMZBBRYSA-N

名称和登记号

名称

• IUPAC标准名: 3,4-difluoro-N-[(3R,4S)-1-[(methylcarbamoyl)methyl]-4-(propan-2-yl)pyrrolidin-3-yl]benzamide
• IUPAC传统名: 3,4-difluoro-N-[(3R,4S)-4-isopropyl-1-[(methylcarbamoyl)methyl]pyrrolidin-3-yl]benzamide
• 别名: 3,4-difluoro-N-{(3R*,4S*)-4-isopropyl-1-[2-(methylamino)-2-oxoethyl]-3-pyrrolidinyl}benzamide

理论计算性质

JChem

• Acid pKa: 14.179843
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.34467137
• LogD (pH = 7.4): 1.1730256
• Log P: 1.4054406
• 摩尔折射率: 87.4211 cm^3
• 极化性: 33.00171 Å^3
• 极化表面积: 61.44 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: 2.69
• LOG S: -3.97
• 极化表面积: 61.44 Å^2
• 可自由旋转的化学键: 5