(2S)-1-[1-(6-fluoro-4-methylquinazolin-2-yl)piperidine-4-carbonyl]pyrrolidine-2-carboxamide

• ChemBase编号: 339799
• 分子式: C20H24FN5O2
• 平均质量: 385.4352632
• 单一同位素质量: 385.19140325
• SMILES: c1(nc(c2c(n1)ccc(c2)F)C)N1CCC(C(=O)N2[C@H](C(=O)N)CCC2)CC1
• Canonical SMILES: NC(=O)[C@@H]1CCCN1C(=O)C1CCN(CC1)c1nc(C)c2c(n1)ccc(c2)F
• InChI: InChI=1S/C20H24FN5O2/c1-12-15-11-14(21)4-5-16(15)24-20(23-12)25-9-6-13(7-10-25)19(28)26-8-2-3-17(26)18(22)27/h4-5,11,13,17H,2-3,6-10H2,1H3,(H2,22,27)/t17-/m0/s1
• InChIKey: ANOMCABSRUIMGB-KRWDZBQOSA-N

名称和登记号

名称

• IUPAC标准名: (2S)-1-[1-(6-fluoro-4-methylquinazolin-2-yl)piperidine-4-carbonyl]pyrrolidine-2-carboxamide
• IUPAC传统名: (2S)-1-[1-(6-fluoro-4-methylquinazolin-2-yl)piperidine-4-carbonyl]pyrrolidine-2-carboxamide
• 别名: 1-{[1-(6-fluoro-4-methyl-2-quinazolinyl)-4-piperidinyl]carbonyl}-L-prolinamide

理论计算性质

JChem

• Acid pKa: 15.63161
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.4825819
• LogD (pH = 7.4): 1.488207
• Log P: 1.4882791
• 摩尔折射率: 103.1736 cm^3
• 极化性: 39.84522 Å^3
• 极化表面积: 92.42 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: 1
• Log P: 1.29
• LOG S: -3.77
• 极化表面积: 92.42 Å^2
• 可自由旋转的化学键: 3