2-cyclopentyl-N-{[(2S,4S)-4-fluoro-1-(1H-pyrrole-2-carbonyl)pyrrolidin-2-yl]methyl}acetamide

• ChemBase编号: 732410
• 分子式: C17H24FN3O2
• 平均质量: 321.3897632
• 单一同位素质量: 321.18525524
• SMILES: N1(C(=O)c2[nH]ccc2)[C@@H](C[C@@H](C1)F)CNC(=O)CC1CCCC1
• Canonical SMILES: F[C@H]1C[C@H](N(C1)C(=O)c1ccc[nH]1)CNC(=O)CC1CCCC1
• InChI: InChI=1S/C17H24FN3O2/c18-13-9-14(10-20-16(22)8-12-4-1-2-5-12)21(11-13)17(23)15-6-3-7-19-15/h3,6-7,12-14,19H,1-2,4-5,8-11H2,(H,20,22)/t13-,14-/m0/s1
• InChIKey: TZPAMILUTJFTPN-KBPBESRZSA-N

名称和登记号

名称

• IUPAC标准名: 2-cyclopentyl-N-{[(2S,4S)-4-fluoro-1-(1H-pyrrole-2-carbonyl)pyrrolidin-2-yl]methyl}acetamide
• IUPAC传统名: 2-cyclopentyl-N-{[(2S,4S)-4-fluoro-1-(1H-pyrrole-2-carbonyl)pyrrolidin-2-yl]methyl}acetamide
• 别名: 2-cyclopentyl-N-{[(2S,4S)-4-fluoro-1-(1H-pyrrol-2-ylcarbonyl)pyrrolidin-2-yl]methyl}acetamide

理论计算性质

JChem

• Acid pKa: 13.736421
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 1.3594798
• LogD (pH = 7.4): 1.3594798
• Log P: 1.35948
• 摩尔折射率: 84.973 cm^3
• 极化性: 32.469463 Å^3
• 极化表面积: 65.2 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: 2
• 质子供体: 2
• Log P: -0.47
• LOG S: -2.45
• 极化表面积: 65.2 Å^2
• 可自由旋转的化学键: 5