N-{[(2S,4S)-4-fluoro-1-{2-[methyl(pyridin-2-ylmethyl)amino]acetyl}pyrrolidin-2-yl]methyl}pyrrolidine-1-carboxamide

• ChemBase编号: 550062
• 分子式: C19H28FN5O2
• 平均质量: 377.4563232
• 单一同位素质量: 377.22270338
• SMILES: N1(C(=O)CN(Cc2ncccc2)C)[C@@H](C[C@@H](C1)F)CNC(=O)N1CCCC1
• Canonical SMILES: CN(Cc1ccccn1)CC(=O)N1C[C@H](C[C@H]1CNC(=O)N1CCCC1)F
• InChI: InChI=1S/C19H28FN5O2/c1-23(13-16-6-2-3-7-21-16)14-18(26)25-12-15(20)10-17(25)11-22-19(27)24-8-4-5-9-24/h2-3,6-7,15,17H,4-5,8-14H2,1H3,(H,22,27)/t15-,17-/m0/s1
• InChIKey: HBRSFKHEFPSVEJ-RDJZCZTQSA-N

名称和登记号

名称

• IUPAC标准名: N-{[(2S,4S)-4-fluoro-1-{2-[methyl(pyridin-2-ylmethyl)amino]acetyl}pyrrolidin-2-yl]methyl}pyrrolidine-1-carboxamide
• IUPAC传统名: N-{[(2S,4S)-4-fluoro-1-{2-[methyl(pyridin-2-ylmethyl)amino]acetyl}pyrrolidin-2-yl]methyl}pyrrolidine-1-carboxamide
• 别名: N-({(2S,4S)-4-fluoro-1-[N-methyl-N-(pyridin-2-ylmethyl)glycyl]pyrrolidin-2-yl}methyl)pyrrolidine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 14.622798
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.9008417
• LogD (pH = 7.4): -0.36639884
• Log P: -0.35273957
• 摩尔折射率: 99.8635 cm^3
• 极化性: 38.571472 Å^3
• 极化表面积: 68.78 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: 1
• Log P: 0.5
• LOG S: -1.08
• 极化表面积: 68.78 Å^2
• 可自由旋转的化学键: 6