(2S,4R)-4-amino-1-[2-chloro-5-(piperidin-1-yl)benzoyl]-N-methylpyrrolidine-2-carboxamide

• ChemBase编号: 356693
• 分子式: C18H25ClN4O2
• 平均质量: 364.8697
• 单一同位素质量: 364.16660374
• SMILES: N1(C(=O)c2cc(N3CCCCC3)ccc2Cl)[C@H](C(=O)NC)C[C@H](C1)N
• Canonical SMILES: CNC(=O)[C@@H]1C[C@H](CN1C(=O)c1cc(ccc1Cl)N1CCCCC1)N
• InChI: InChI=1S/C18H25ClN4O2/c1-21-17(24)16-9-12(20)11-23(16)18(25)14-10-13(5-6-15(14)19)22-7-3-2-4-8-22/h5-6,10,12,16H,2-4,7-9,11,20H2,1H3,(H,21,24)/t12-,16+/m1/s1
• InChIKey: LCROOPKBPFDEFW-WBMJQRKESA-N

名称和登记号

名称

• IUPAC标准名: (2S,4R)-4-amino-1-[2-chloro-5-(piperidin-1-yl)benzoyl]-N-methylpyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4R)-4-amino-1-[2-chloro-5-(piperidin-1-yl)benzoyl]-N-methylpyrrolidine-2-carboxamide
• 别名: (2S,4R)-4-amino-1-(2-chloro-5-piperidin-1-ylbenzoyl)-N-methylpyrrolidine-2-carboxamide

理论计算性质

JChem

• 极化性: 37.738197 Å^3
• 极化表面积: 78.67 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true
• Acid pKa: 14.602084
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.856997
• LogD (pH = 7.4): -0.6461074
• Log P: 1.091584
• 摩尔折射率: 99.3704 cm^3

Provided by Chembridge

• 极化表面积: 78.67 Å^2
• 可自由旋转的化学键: 3
• 质子受体: 3
• 质子供体: 2
• Log P: 0.36
• LOG S: -2.17