N-[(3S,5S)-1-cyclopentyl-5-(ethylcarbamoyl)pyrrolidin-3-yl]-3,5-difluoropyridine-2-carboxamide

• ChemBase编号: 571401
• 分子式: C18H24F2N4O2
• 平均质量: 366.4055664
• 单一同位素质量: 366.18673247
• SMILES: N1([C@H](C(=O)NCC)C[C@H](NC(=O)c2ncc(cc2F)F)C1)C1CCCC1
• Canonical SMILES: CCNC(=O)[C@@H]1C[C@@H](CN1C1CCCC1)NC(=O)c1ncc(cc1F)F
• InChI: InChI=1S/C18H24F2N4O2/c1-2-21-17(25)15-8-12(10-24(15)13-5-3-4-6-13)23-18(26)16-14(20)7-11(19)9-22-16/h7,9,12-13,15H,2-6,8,10H2,1H3,(H,21,25)(H,23,26)/t12-,15-/m0/s1
• InChIKey: MSZVNVXJJKWJPR-WFASDCNBSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3S,5S)-1-cyclopentyl-5-(ethylcarbamoyl)pyrrolidin-3-yl]-3,5-difluoropyridine-2-carboxamide
• IUPAC传统名: N-[(3S,5S)-1-cyclopentyl-5-(ethylcarbamoyl)pyrrolidin-3-yl]-3,5-difluoropyridine-2-carboxamide
• 别名: N-{(3S,5S)-1-cyclopentyl-5-[(ethylamino)carbonyl]pyrrolidin-3-yl}-3,5-difluoropyridine-2-carboxamide (non-preferred name)

理论计算性质

JChem

• Acid pKa: 12.950264
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.5934078
• LogD (pH = 7.4): 0.9930465
• Log P: 1.2861732
• 摩尔折射率: 92.2333 cm^3
• 极化性: 35.110382 Å^3
• 极化表面积: 74.33 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: 4
• 质子供体: 2
• Log P: 0.75
• LOG S: -2.51
• 极化表面积: 74.33 Å^2
• 可自由旋转的化学键: 5