(2S,4R)-4-(3-fluorobenzamido)-N-methyl-N-[2-(pyridin-2-yl)ethyl]pyrrolidine-2-carboxamide

• ChemBase编号: 593139
• 分子式: C20H23FN4O2
• 平均质量: 370.4206232
• 单一同位素质量: 370.18050422
• SMILES: C(=O)([C@H]1NC[C@H](NC(=O)c2cc(F)ccc2)C1)N(CCc1ncccc1)C
• Canonical SMILES: Fc1cccc(c1)C(=O)N[C@H]1CN[C@@H](C1)C(=O)N(CCc1ccccn1)C
• InChI: InChI=1S/C20H23FN4O2/c1-25(10-8-16-7-2-3-9-22-16)20(27)18-12-17(13-23-18)24-19(26)14-5-4-6-15(21)11-14/h2-7,9,11,17-18,23H,8,10,12-13H2,1H3,(H,24,26)/t17-,18+/m1/s1
• InChIKey: HJCMAEQGUUZHMF-MSOLQXFVSA-N

名称和登记号

名称

• IUPAC标准名: (2S,4R)-4-(3-fluorobenzamido)-N-methyl-N-[2-(pyridin-2-yl)ethyl]pyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4R)-4-(3-fluorobenzamido)-N-methyl-N-[2-(pyridin-2-yl)ethyl]pyrrolidine-2-carboxamide
• 别名: (2S,4R)-4-[(3-fluorobenzoyl)amino]-N-methyl-N-(2-pyridin-2-ylethyl)pyrrolidine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 14.413307
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -2.153271
• LogD (pH = 7.4): -0.6398411
• Log P: 0.929697
• 摩尔折射率: 99.6189 cm^3
• 极化性: 38.273712 Å^3
• 极化表面积: 74.33 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: 4
• 质子供体: 2
• Log P: 1.14
• LOG S: -1.58
• 极化表面积: 74.33 Å^2
• 可自由旋转的化学键: 6