N-[2-(cyclohex-1-en-1-yl)ethyl]-1-(7-methanesulfonyl-4-methylquinazolin-2-yl)pyrrolidine-2-carboxamide

• ChemBase编号: 365168
• 分子式: C23H30N4O3S
• 平均质量: 442.5743
• 单一同位素质量: 442.20386184
• SMILES: c1(N2C(C(=O)NCCC3=CCCCC3)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)NCCC1=CCCCC1
• InChI: InChI=1S/C23H30N4O3S/c1-16-19-11-10-18(31(2,29)30)15-20(19)26-23(25-16)27-14-6-9-21(27)22(28)24-13-12-17-7-4-3-5-8-17/h7,10-11,15,21H,3-6,8-9,12-14H2,1-2H3,(H,24,28)
• InChIKey: AYJUBKIKBFTEKC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(cyclohex-1-en-1-yl)ethyl]-1-(7-methanesulfonyl-4-methylquinazolin-2-yl)pyrrolidine-2-carboxamide
• IUPAC传统名: N-[2-(cyclohex-1-en-1-yl)ethyl]-1-(7-methanesulfonyl-4-methylquinazolin-2-yl)pyrrolidine-2-carboxamide
• 别名: N-[2-(1-cyclohexen-1-yl)ethyl]-1-[4-methyl-7-(methylsulfonyl)-2-quinazolinyl]prolinamide

理论计算性质

JChem

• Acid pKa: 14.86869
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 2.7712545
• LogD (pH = 7.4): 2.771359
• Log P: 2.7713604
• 摩尔折射率: 123.133 cm^3
• 极化性: 48.38283 Å^3
• 极化表面积: 92.26 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: 1
• Log P: 3.46
• LOG S: -5.47
• 极化表面积: 92.26 Å^2
• 可自由旋转的化学键: 5