2-fluoro-N-{3-oxo-3-[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]propyl}benzamide

• ChemBase编号: 823805
• 分子式: C19H26FN3O2
• 平均质量: 347.4270432
• 单一同位素质量: 347.20090531
• SMILES: N1(C(=O)CCNC(=O)c2c(F)cccc2)[C@H](CN2CCCC2)CCC1
• Canonical SMILES: O=C(N1CCC[C@H]1CN1CCCC1)CCNC(=O)c1ccccc1F
• InChI: InChI=1S/C19H26FN3O2/c20-17-8-2-1-7-16(17)19(25)21-10-9-18(24)23-13-5-6-15(23)14-22-11-3-4-12-22/h1-2,7-8,15H,3-6,9-14H2,(H,21,25)/t15-/m0/s1
• InChIKey: KMDWTCMYGUNJTC-HNNXBMFYSA-N

名称和登记号

名称

• IUPAC标准名: 2-fluoro-N-{3-oxo-3-[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]propyl}benzamide
• IUPAC传统名: 2-fluoro-N-{3-oxo-3-[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]propyl}benzamide
• 别名: 2-fluoro-N-{3-oxo-3-[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]propyl}benzamide

理论计算性质

JChem

• Acid pKa: 13.259954
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.8151572
• LogD (pH = 7.4): -0.2745259
• Log P: 1.4356762
• 摩尔折射率: 95.4204 cm^3
• 极化性: 36.219208 Å^3
• 极化表面积: 52.65 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: 1
• Log P: 1.92
• LOG S: -3.37
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 6