(2S,4R)-4-amino-N-methyl-1-{2-[methyl(pyridin-3-ylmethyl)amino]acetyl}pyrrolidine-2-carboxamide

• ChemBase编号: 825704
• 分子式: C15H23N5O2
• 平均质量: 305.37542
• 单一同位素质量: 305.185175
• SMILES: N1(C(=O)CN(Cc2cnccc2)C)[C@H](C(=O)NC)C[C@H](C1)N
• Canonical SMILES: CNC(=O)[C@@H]1C[C@H](CN1C(=O)CN(Cc1cccnc1)C)N
• InChI: InChI=1S/C15H23N5O2/c1-17-15(22)13-6-12(16)9-20(13)14(21)10-19(2)8-11-4-3-5-18-7-11/h3-5,7,12-13H,6,8-10,16H2,1-2H3,(H,17,22)/t12-,13+/m1/s1
• InChIKey: HDUVSGCPWYYTTD-OLZOCXBDSA-N

名称和登记号

名称

• IUPAC标准名: (2S,4R)-4-amino-N-methyl-1-{2-[methyl(pyridin-3-ylmethyl)amino]acetyl}pyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4R)-4-amino-N-methyl-1-{2-[methyl(pyridin-3-ylmethyl)amino]acetyl}pyrrolidine-2-carboxamide
• 别名: (2S,4R)-4-amino-N-methyl-1-{[methyl(pyridin-3-ylmethyl)amino]acetyl}pyrrolidine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 15.372872
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -5.847622
• LogD (pH = 7.4): -3.7092576
• Log P: -1.9267459
• 摩尔折射率: 83.2092 cm^3
• 极化性: 32.59483 Å^3
• 极化表面积: 91.56 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: 5
• 质子供体: 2
• Log P: -1.34
• LOG S: -0.29
• 极化表面积: 91.56 Å^2
• 可自由旋转的化学键: 5