methyl (2S)-1-[1-(6-ethoxy-4-methylquinazolin-2-yl)piperidin-4-yl]pyrrolidine-2-carboxylate

• ChemBase编号: 324724
• 分子式: C22H30N4O3
• 平均质量: 398.4986
• 单一同位素质量: 398.23179084
• SMILES: c1(nc(c2c(n1)ccc(c2)OCC)C)N1CCC(N2[C@H](C(=O)OC)CCC2)CC1
• Canonical SMILES: CCOc1ccc2c(c1)c(C)nc(n2)N1CCC(CC1)N1CCC[C@H]1C(=O)OC
• InChI: InChI=1S/C22H30N4O3/c1-4-29-17-7-8-19-18(14-17)15(2)23-22(24-19)25-12-9-16(10-13-25)26-11-5-6-20(26)21(27)28-3/h7-8,14,16,20H,4-6,9-13H2,1-3H3/t20-/m0/s1
• InChIKey: OFKPJKOKEMASBE-FQEVSTJZSA-N

名称和登记号

名称

• IUPAC标准名: methyl (2S)-1-[1-(6-ethoxy-4-methylquinazolin-2-yl)piperidin-4-yl]pyrrolidine-2-carboxylate
• IUPAC传统名: methyl (2S)-1-[1-(6-ethoxy-4-methylquinazolin-2-yl)piperidin-4-yl]pyrrolidine-2-carboxylate
• 别名: methyl 1-[1-(6-ethoxy-4-methyl-2-quinazolinyl)-4-piperidinyl]-L-prolinate

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 0.8691313
• LogD (pH = 7.4): 2.5009685
• Log P: 2.8108366
• 摩尔折射率: 112.5695 cm^3
• 极化性: 44.3952 Å^3
• 极化表面积: 67.79 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 4.03
• LOG S: -5.02
• 极化表面积: 67.79 Å^2
• 可自由旋转的化学键: 3