(2S,4R)-4-amino-1-[3-chloro-4-(pyrrolidin-1-yl)benzoyl]-N-ethylpyrrolidine-2-carboxamide

• ChemBase编号: 683030
• 分子式: C18H25ClN4O2
• 平均质量: 364.8697
• 单一同位素质量: 364.16660374
• SMILES: N1(C(=O)c2cc(c(N3CCCC3)cc2)Cl)[C@H](C(=O)NCC)C[C@H](C1)N
• Canonical SMILES: CCNC(=O)[C@@H]1C[C@H](CN1C(=O)c1ccc(c(c1)Cl)N1CCCC1)N
• InChI: InChI=1S/C18H25ClN4O2/c1-2-21-17(24)16-10-13(20)11-23(16)18(25)12-5-6-15(14(19)9-12)22-7-3-4-8-22/h5-6,9,13,16H,2-4,7-8,10-11,20H2,1H3,(H,21,24)/t13-,16+/m1/s1
• InChIKey: RSEMFDFVBYCJEZ-CJNGLKHVSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.408813
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.935823
• LogD (pH = 7.4): -0.7337544
• Log P: 1.0038233
• 摩尔折射率: 99.518 cm^3
• 极化性: 37.73631 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: 3
• 质子供体: 2
• Log P: 0.45
• LOG S: -2.25
• 极化表面积: 78.67 Å^2
• 可自由旋转的化学键: 4