(2S,4R)-4-amino-N-methyl-1-[1-(pyridin-2-ylmethyl)piperidin-4-yl]pyrrolidine-2-carboxamide

• ChemBase编号: 483681
• 分子式: C17H27N5O
• 平均质量: 317.42918
• 单一同位素质量: 317.22156051
• SMILES: N1([C@H](C(=O)NC)C[C@H](C1)N)C1CCN(CC1)Cc1ncccc1
• Canonical SMILES: CNC(=O)[C@@H]1C[C@H](CN1C1CCN(CC1)Cc1ccccn1)N
• InChI: InChI=1S/C17H27N5O/c1-19-17(23)16-10-13(18)11-22(16)15-5-8-21(9-6-15)12-14-4-2-3-7-20-14/h2-4,7,13,15-16H,5-6,8-12,18H2,1H3,(H,19,23)/t13-,16+/m1/s1
• InChIKey: GKEUUKYMKRBMJR-CJNGLKHVSA-N

名称和登记号

名称

• IUPAC标准名: (2S,4R)-4-amino-N-methyl-1-[1-(pyridin-2-ylmethyl)piperidin-4-yl]pyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4R)-4-amino-N-methyl-1-[1-(pyridin-2-ylmethyl)piperidin-4-yl]pyrrolidine-2-carboxamide
• 别名: (4R)-4-amino-N-methyl-1-[1-(pyridin-2-ylmethyl)piperidin-4-yl]-L-prolinamide

理论计算性质

JChem

• Acid pKa: 15.600762
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -6.104177
• LogD (pH = 7.4): -3.359689
• Log P: -0.93686074
• 摩尔折射率: 90.4379 cm^3
• 极化性: 35.85644 Å^3
• 极化表面积: 74.49 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: -1.33
• LOG S: -0.39
• 极化表面积: 74.49 Å^2
• 可自由旋转的化学键: 4