methyl (2S)-1-[1-(4,7-dimethylquinazolin-2-yl)piperidine-3-carbonyl]pyrrolidine-2-carboxylate

• ChemBase编号: 314151
• 分子式: C22H28N4O3
• 平均质量: 396.48272
• 单一同位素质量: 396.21614078
• SMILES: c1(nc2c(c(n1)C)ccc(c2)C)N1CC(C(=O)N2[C@H](C(=O)OC)CCC2)CCC1
• Canonical SMILES: COC(=O)[C@@H]1CCCN1C(=O)C1CCCN(C1)c1nc(C)c2c(n1)cc(cc2)C
• InChI: InChI=1S/C22H28N4O3/c1-14-8-9-17-15(2)23-22(24-18(17)12-14)25-10-4-6-16(13-25)20(27)26-11-5-7-19(26)21(28)29-3/h8-9,12,16,19H,4-7,10-11,13H2,1-3H3/t16?,19-/m0/s1
• InChIKey: RBXIBXPJZNNAIK-CVMIBEPCSA-N

名称和登记号

名称

• IUPAC标准名: methyl (2S)-1-[1-(4,7-dimethylquinazolin-2-yl)piperidine-3-carbonyl]pyrrolidine-2-carboxylate
• IUPAC传统名: methyl (2S)-1-[1-(4,7-dimethylquinazolin-2-yl)piperidine-3-carbonyl]pyrrolidine-2-carboxylate
• 别名: methyl 1-{[1-(4,7-dimethyl-2-quinazolinyl)-3-piperidinyl]carbonyl}-L-prolinate

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.80536
• LogD (pH = 7.4): 2.9652576
• Log P: 2.9677427
• 摩尔折射率: 110.7913 cm^3
• 极化性: 43.324394 Å^3
• 极化表面积: 75.63 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: 5
• 质子供体: 0
• Log P: 3.83
• LOG S: -5.18
• 极化表面积: 75.63 Å^2
• 可自由旋转的化学键: 3