methyl (2S)-1-[1-(4-methylquinazolin-2-yl)piperidine-4-carbonyl]pyrrolidine-2-carboxylate

• ChemBase编号: 388393
• 分子式: C21H26N4O3
• 平均质量: 382.45614
• 单一同位素质量: 382.20049071
• SMILES: c1(nc(c2c(n1)cccc2)C)N1CCC(C(=O)N2[C@H](C(=O)OC)CCC2)CC1
• Canonical SMILES: COC(=O)[C@@H]1CCCN1C(=O)C1CCN(CC1)c1nc(C)c2c(n1)cccc2
• InChI: InChI=1S/C21H26N4O3/c1-14-16-6-3-4-7-17(16)23-21(22-14)24-12-9-15(10-13-24)19(26)25-11-5-8-18(25)20(27)28-2/h3-4,6-7,15,18H,5,8-13H2,1-2H3/t18-/m0/s1
• InChIKey: LGNVHTZENQFLMD-SFHVURJKSA-N

名称和登记号

名称

• IUPAC标准名: methyl (2S)-1-[1-(4-methylquinazolin-2-yl)piperidine-4-carbonyl]pyrrolidine-2-carboxylate
• IUPAC传统名: methyl (2S)-1-[1-(4-methylquinazolin-2-yl)piperidine-4-carbonyl]pyrrolidine-2-carboxylate
• 别名: methyl 1-{[1-(4-methyl-2-quinazolinyl)-4-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): 2.2564487
• LogD (pH = 7.4): 2.297859
• Log P: 2.2984138
• 摩尔折射率: 105.9041 cm^3
• 极化性: 41.563114 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: 2.24
• LOG S: -4.59
• 极化表面积: 75.63 Å^2
• 可自由旋转的化学键: 3