(2S,4S)-4-amino-N-methyl-1-[2-(4-phenylpiperidin-1-yl)acetyl]pyrrolidine-2-carboxamide

• ChemBase编号: 746378
• 分子式: C19H28N4O2
• 平均质量: 344.45122
• 单一同位素质量: 344.22122616
• SMILES: N1(C(=O)CN2CCC(CC2)c2ccccc2)[C@H](C(=O)NC)C[C@@H](C1)N
• Canonical SMILES: CNC(=O)[C@@H]1C[C@@H](CN1C(=O)CN1CCC(CC1)c1ccccc1)N
• InChI: InChI=1S/C19H28N4O2/c1-21-19(25)17-11-16(20)12-23(17)18(24)13-22-9-7-15(8-10-22)14-5-3-2-4-6-14/h2-6,15-17H,7-13,20H2,1H3,(H,21,25)/t16-,17-/m0/s1
• InChIKey: RDKFRGDQANPZSX-IRXDYDNUSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.68459
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -5.0165668
• LogD (pH = 7.4): -2.2115529
• Log P: -0.1623574
• 摩尔折射率: 97.5391 cm^3
• 极化性: 38.203705 Å^3
• 极化表面积: 78.67 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: 4
• 质子供体: 2
• Log P: 0.41
• LOG S: -2.06
• 极化表面积: 78.67 Å^2
• 可自由旋转的化学键: 4