7-methanesulfonyl-4-methyl-2-[2-(4-phenyl-1,2,3,6-tetrahydropyridine-1-carbonyl)pyrrolidin-1-yl]quinazoline

• ChemBase编号: 621056
• 分子式: C26H28N4O3S
• 平均质量: 476.59052
• 单一同位素质量: 476.18821178
• SMILES: c1(N2C(C(=O)N3CC=C(CC3)c3ccccc3)CCC2)nc2c(c(n1)C)ccc(S(=O)(=O)C)c2
• Canonical SMILES: O=C(C1CCCN1c1nc(C)c2c(n1)cc(cc2)S(=O)(=O)C)N1CCC(=CC1)c1ccccc1
• InChI: InChI=1S/C26H28N4O3S/c1-18-22-11-10-21(34(2,32)33)17-23(22)28-26(27-18)30-14-6-9-24(30)25(31)29-15-12-20(13-16-29)19-7-4-3-5-8-19/h3-5,7-8,10-12,17,24H,6,9,13-16H2,1-2H3
• InChIKey: ZFUUSPGPMDPLHA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-methanesulfonyl-4-methyl-2-[2-(4-phenyl-1,2,3,6-tetrahydropyridine-1-carbonyl)pyrrolidin-1-yl]quinazoline
• IUPAC传统名: 7-methanesulfonyl-4-methyl-2-[2-(4-phenyl-3,6-dihydro-2H-pyridine-1-carbonyl)pyrrolidin-1-yl]quinazoline
• 别名: 4-methyl-7-(methylsulfonyl)-2-{2-[(4-phenyl-3,6-dihydro-1(2H)-pyridinyl)carbonyl]-1-pyrrolidinyl}quinazoline

理论计算性质

JChem

• Acid pKa: 18.899475
• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 3.0798624
• LogD (pH = 7.4): 3.0799668
• Log P: 3.0799682
• 摩尔折射率: 134.2383 cm^3
• 极化性: 52.525375 Å^3
• 极化表面积: 83.47 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: 3.41
• LOG S: -5.21
• 极化表面积: 83.47 Å^2
• 可自由旋转的化学键: 3