methyl N-{[(2S,4S)-4-fluoro-1-[2-(pyridin-4-yl)acetyl]pyrrolidin-2-yl]methyl}carbamate

• ChemBase编号: 355470
• 分子式: C14H18FN3O3
• 平均质量: 295.3094232
• 单一同位素质量: 295.13321967
• SMILES: N1(C(=O)Cc2ccncc2)[C@@H](C[C@@H](C1)F)CNC(=O)OC
• Canonical SMILES: COC(=O)NC[C@@H]1C[C@@H](CN1C(=O)Cc1ccncc1)F
• InChI: InChI=1S/C14H18FN3O3/c1-21-14(20)17-8-12-7-11(15)9-18(12)13(19)6-10-2-4-16-5-3-10/h2-5,11-12H,6-9H2,1H3,(H,17,20)/t11-,12-/m0/s1
• InChIKey: NSSAEBIFQIHMBL-RYUDHWBXSA-N

名称和登记号

名称

• IUPAC标准名: methyl N-{[(2S,4S)-4-fluoro-1-[2-(pyridin-4-yl)acetyl]pyrrolidin-2-yl]methyl}carbamate
• IUPAC传统名: methyl N-{[(2S,4S)-4-fluoro-1-[2-(pyridin-4-yl)acetyl]pyrrolidin-2-yl]methyl}carbamate
• 别名: methyl {[(2S,4S)-4-fluoro-1-(pyridin-4-ylacetyl)pyrrolidin-2-yl]methyl}carbamate

理论计算性质

JChem

• Acid pKa: 14.127536
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.22947983
• LogD (pH = 7.4): -0.117840394
• Log P: -0.116156176
• 摩尔折射率: 72.6785 cm^3
• 极化性: 28.193558 Å^3
• 极化表面积: 71.53 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: 1
• Log P: -0.21
• LOG S: -1.19
• 极化表面积: 71.53 Å^2
• 可自由旋转的化学键: 5