(2S,4R)-4-amino-N-methyl-1-[(6-phenoxypyridin-3-yl)methyl]pyrrolidine-2-carboxamide

• ChemBase编号: 589199
• 分子式: C18H22N4O2
• 平均质量: 326.39288
• 单一同位素质量: 326.17427596
• SMILES: N1([C@H](C(=O)NC)C[C@H](C1)N)Cc1cnc(Oc2ccccc2)cc1
• Canonical SMILES: CNC(=O)[C@@H]1C[C@H](CN1Cc1ccc(nc1)Oc1ccccc1)N
• InChI: InChI=1S/C18H22N4O2/c1-20-18(23)16-9-14(19)12-22(16)11-13-7-8-17(21-10-13)24-15-5-3-2-4-6-15/h2-8,10,14,16H,9,11-12,19H2,1H3,(H,20,23)/t14-,16+/m1/s1
• InChIKey: UBEODKQIQPWMSO-ZBFHGGJFSA-N

名称和登记号

名称

• IUPAC标准名: (2S,4R)-4-amino-N-methyl-1-[(6-phenoxypyridin-3-yl)methyl]pyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4R)-4-amino-N-methyl-1-[(6-phenoxypyridin-3-yl)methyl]pyrrolidine-2-carboxamide
• 别名: (2S,4R)-4-amino-N-methyl-1-[(6-phenoxypyridin-3-yl)methyl]pyrrolidine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 14.997517
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.9604783
• LogD (pH = 7.4): -0.8881097
• Log P: 1.049606
• 摩尔折射率: 92.0633 cm^3
• 极化性: 36.17999 Å^3
• 极化表面积: 80.48 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: 1.13
• LOG S: -2.55
• 极化表面积: 80.48 Å^2
• 可自由旋转的化学键: 5