(2S,4R)-4-[3-chloro-4-(pyrrolidin-1-yl)benzamido]-N,1-dimethylpyrrolidine-2-carboxamide

• ChemBase编号: 621241
• 分子式: C18H25ClN4O2
• 平均质量: 364.8697
• 单一同位素质量: 364.16660374
• SMILES: N1([C@H](C(=O)NC)C[C@@H](NC(=O)c2cc(c(N3CCCC3)cc2)Cl)C1)C
• Canonical SMILES: CNC(=O)[C@@H]1C[C@H](CN1C)NC(=O)c1ccc(c(c1)Cl)N1CCCC1
• InChI: InChI=1S/C18H25ClN4O2/c1-20-18(25)16-10-13(11-22(16)2)21-17(24)12-5-6-15(14(19)9-12)23-7-3-4-8-23/h5-6,9,13,16H,3-4,7-8,10-11H2,1-2H3,(H,20,25)(H,21,24)/t13-,16+/m1/s1
• InChIKey: XMJVGKDJXQQCDP-CJNGLKHVSA-N

名称和登记号

名称

• IUPAC标准名: (2S,4R)-4-[3-chloro-4-(pyrrolidin-1-yl)benzamido]-N,1-dimethylpyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4R)-4-[3-chloro-4-(pyrrolidin-1-yl)benzamido]-N,1-dimethylpyrrolidine-2-carboxamide
• 别名: (4R)-4-[(3-chloro-4-pyrrolidin-1-ylbenzoyl)amino]-N,1-dimethyl-L-prolinamide

理论计算性质

JChem

• Acid pKa: 14.516446
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.027583832
• LogD (pH = 7.4): 1.1622716
• Log P: 1.2389677
• 摩尔折射率: 99.942 cm^3
• 极化性: 37.73659 Å^3
• 极化表面积: 64.68 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: 3
• 质子供体: 2
• Log P: 1.14
• LOG S: -2.83
• 极化表面积: 64.68 Å^2
• 可自由旋转的化学键: 4