1-({1-[1-(6-ethoxy-4-methylquinazolin-2-yl)pyrrolidine-2-carbonyl]piperidin-4-yl}methyl)pyrrolidin-2-one

• ChemBase编号: 772543
• 分子式: C26H35N5O3
• 平均质量: 465.5878
• 单一同位素质量: 465.27399001
• SMILES: c1(N2C(C(=O)N3CCC(CN4C(=O)CCC4)CC3)CCC2)nc(c2c(n1)ccc(c2)OCC)C
• Canonical SMILES: CCOc1ccc2c(c1)c(C)nc(n2)N1CCCC1C(=O)N1CCC(CC1)CN1CCCC1=O
• InChI: InChI=1S/C26H35N5O3/c1-3-34-20-8-9-22-21(16-20)18(2)27-26(28-22)31-13-4-6-23(31)25(33)29-14-10-19(11-15-29)17-30-12-5-7-24(30)32/h8-9,16,19,23H,3-7,10-15,17H2,1-2H3
• InChIKey: MJMUXBLSELSHMG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-({1-[1-(6-ethoxy-4-methylquinazolin-2-yl)pyrrolidine-2-carbonyl]piperidin-4-yl}methyl)pyrrolidin-2-one
• IUPAC传统名: 1-({1-[1-(6-ethoxy-4-methylquinazolin-2-yl)pyrrolidine-2-carbonyl]piperidin-4-yl}methyl)pyrrolidin-2-one
• 别名: 1-({1-[1-(6-ethoxy-4-methyl-2-quinazolinyl)prolyl]-4-piperidinyl}methyl)-2-pyrrolidinone

理论计算性质

JChem

• Acid pKa: 19.02538
• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 2.1844566
• LogD (pH = 7.4): 2.2193856
• Log P: 2.21985
• 摩尔折射率: 131.4005 cm^3
• 极化性: 51.15987 Å^3
• 极化表面积: 78.87 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: 5
• 质子供体: 0
• Log P: 3.1
• LOG S: -2.95
• 极化表面积: 78.87 Å^2
• 可自由旋转的化学键: 4