methyl (2S)-1-[1-(7-methanesulfonyl-4-methylquinazolin-2-yl)piperidine-4-carbonyl]pyrrolidine-2-carboxylate

• ChemBase编号: 472384
• 分子式: C22H28N4O5S
• 平均质量: 460.54652
• 单一同位素质量: 460.17804102
• SMILES: c1(nc2c(c(n1)C)ccc(S(=O)(=O)C)c2)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)cc(cc2)S(=O)(=O)C
• InChI: InChI=1S/C22H28N4O5S/c1-14-17-7-6-16(32(3,29)30)13-18(17)24-22(23-14)25-11-8-15(9-12-25)20(27)26-10-4-5-19(26)21(28)31-2/h6-7,13,15,19H,4-5,8-12H2,1-3H3/t19-/m0/s1
• InChIKey: MFYBFVXJOZZXRU-IBGZPJMESA-N

名称和登记号

名称

• IUPAC标准名: methyl (2S)-1-[1-(7-methanesulfonyl-4-methylquinazolin-2-yl)piperidine-4-carbonyl]pyrrolidine-2-carboxylate
• IUPAC传统名: methyl (2S)-1-[1-(7-methanesulfonyl-4-methylquinazolin-2-yl)piperidine-4-carbonyl]pyrrolidine-2-carboxylate
• 别名: methyl 1-({1-[4-methyl-7-(methylsulfonyl)-2-quinazolinyl]-4-piperidinyl}carbonyl)-L-prolinate

理论计算性质

JChem

• Acid pKa: 19.672232
• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): 1.1385802
• LogD (pH = 7.4): 1.1387206
• Log P: 1.1387224
• 摩尔折射率: 119.9077 cm^3
• 极化性: 47.58825 Å^3
• 极化表面积: 109.77 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: 1.07
• LOG S: -3.82
• 极化表面积: 109.77 Å^2
• 可自由旋转的化学键: 3