2-{4-[(4aS,8aR)-decahydroisoquinoline-2-carbonyl]piperidin-1-yl}-7-methanesulfonyl-4-methylquinazoline

• ChemBase编号: 516895
• 分子式: C25H34N4O3S
• 平均质量: 470.62746
• 单一同位素质量: 470.23516197
• SMILES: c1(nc2c(c(n1)C)ccc(S(=O)(=O)C)c2)N1CCC(C(=O)N2C[C@H]3[C@H](CC2)CCCC3)CC1
• Canonical SMILES: O=C(N1CC[C@H]2[C@H](C1)CCCC2)C1CCN(CC1)c1nc(C)c2c(n1)cc(cc2)S(=O)(=O)C
• InChI: InChI=1S/C25H34N4O3S/c1-17-22-8-7-21(33(2,31)32)15-23(22)27-25(26-17)28-12-10-19(11-13-28)24(30)29-14-9-18-5-3-4-6-20(18)16-29/h7-8,15,18-20H,3-6,9-14,16H2,1-2H3/t18-,20-/m0/s1
• InChIKey: DZEUMRKZYLKEEL-ICSRJNTNSA-N

名称和登记号

名称

• IUPAC标准名: 2-{4-[(4aS,8aR)-decahydroisoquinoline-2-carbonyl]piperidin-1-yl}-7-methanesulfonyl-4-methylquinazoline
• IUPAC传统名: 2-{4-[(4aS,8aR)-octahydro-1H-isoquinoline-2-carbonyl]piperidin-1-yl}-7-methanesulfonyl-4-methylquinazoline
• 别名: 4-methyl-7-(methylsulfonyl)-2-{4-[(4aS*,8aR*)-octahydro-2(1H)-isoquinolinylcarbonyl]-1-piperidinyl}quinazoline

理论计算性质

JChem

• Acid pKa: 19.672232
• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 2.8247175
• LogD (pH = 7.4): 2.824859
• Log P: 2.8248608
• 摩尔折射率: 130.3297 cm^3
• 极化性: 51.579414 Å^3
• 极化表面积: 83.47 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.59
• LOG S: -5.2
• 极化表面积: 83.47 Å^2
• 可自由旋转的化学键: 2