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

• ChemBase编号: 737630
• 分子式: C19H28FN3O2
• 平均质量: 349.4429232
• 单一同位素质量: 349.21655537
• SMILES: C(=O)(N[C@@H]1[C@H](CN(C1)CCC(=O)NC)C(C)C)c1c(cc(cc1)F)C
• Canonical SMILES: CNC(=O)CCN1C[C@@H]([C@H](C1)NC(=O)c1ccc(cc1C)F)C(C)C
• InChI: InChI=1S/C19H28FN3O2/c1-12(2)16-10-23(8-7-18(24)21-4)11-17(16)22-19(25)15-6-5-14(20)9-13(15)3/h5-6,9,12,16-17H,7-8,10-11H2,1-4H3,(H,21,24)(H,22,25)/t16-,17+/m1/s1
• InChIKey: UKJMPOFGOCGRLM-SJORKVTESA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.086826
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -1.1973463
• LogD (pH = 7.4): 0.38692838
• Log P: 2.0131726
• 摩尔折射率: 96.9453 cm^3
• 极化性: 36.86274 Å^3
• 极化表面积: 61.44 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 2.43
• LOG S: -3.82
• 极化表面积: 61.44 Å^2
• 可自由旋转的化学键: 6