(2S,4R)-N-(8-chloroquinolin-5-yl)-4-(dimethylamino)-2-(hydroxymethyl)pyrrolidine-1-carboxamide

• ChemBase编号: 458282
• 分子式: C17H21ClN4O2
• 平均质量: 348.82724
• 单一同位素质量: 348.13530361
• SMILES: N1(C(=O)Nc2c3c(nccc3)c(cc2)Cl)C[C@@H](C[C@H]1CO)N(C)C
• Canonical SMILES: OC[C@@H]1C[C@H](CN1C(=O)Nc1ccc(c2c1cccn2)Cl)N(C)C
• InChI: InChI=1S/C17H21ClN4O2/c1-21(2)11-8-12(10-23)22(9-11)17(24)20-15-6-5-14(18)16-13(15)4-3-7-19-16/h3-7,11-12,23H,8-10H2,1-2H3,(H,20,24)/t11-,12+/m1/s1
• InChIKey: WVUOMELLONECOA-NEPJUHHUSA-N

名称和登记号

名称

• IUPAC标准名: (2S,4R)-N-(8-chloroquinolin-5-yl)-4-(dimethylamino)-2-(hydroxymethyl)pyrrolidine-1-carboxamide
• IUPAC传统名: (2S,4R)-N-(8-chloroquinolin-5-yl)-4-(dimethylamino)-2-(hydroxymethyl)pyrrolidine-1-carboxamide
• 别名: (2S,4R)-N-(8-chloroquinolin-5-yl)-4-(dimethylamino)-2-(hydroxymethyl)pyrrolidine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 12.619285
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.4511299
• LogD (pH = 7.4): 0.30102998
• Log P: 1.4229735
• 摩尔折射率: 94.6654 cm^3
• 极化性: 37.313 Å^3
• 极化表面积: 68.7 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: -0.13
• LOG S: -2.94
• 极化表面积: 68.7 Å^2
• 可自由旋转的化学键: 3