N-[(3S,4S)-4-hydroxy-1,1-dioxo-1λ6-thiolan-3-yl]-1-(4,6,7-trimethylquinazolin-2-yl)piperidine-4-carboxamide

• ChemBase编号: 414227
• 分子式: C21H28N4O4S
• 平均质量: 432.53642
• 单一同位素质量: 432.1831264
• SMILES: S1(=O)(=O)C[C@@H](NC(=O)C2CCN(c3nc4c(c(n3)C)cc(c(c4)C)C)CC2)[C@@H](C1)O
• Canonical SMILES: O=C(C1CCN(CC1)c1nc(C)c2c(n1)cc(c(c2)C)C)N[C@@H]1CS(=O)(=O)C[C@H]1O
• InChI: InChI=1S/C21H28N4O4S/c1-12-8-16-14(3)22-21(24-17(16)9-13(12)2)25-6-4-15(5-7-25)20(27)23-18-10-30(28,29)11-19(18)26/h8-9,15,18-19,26H,4-7,10-11H2,1-3H3,(H,23,27)/t18-,19-/m1/s1
• InChIKey: AJRMDZWHFFDJKI-RTBURBONSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3S,4S)-4-hydroxy-1,1-dioxo-1λ^6-thiolan-3-yl]-1-(4,6,7-trimethylquinazolin-2-yl)piperidine-4-carboxamide
• IUPAC传统名: N-[(3S,4S)-4-hydroxy-1,1-dioxo-1λ^6-thiolan-3-yl]-1-(4,6,7-trimethylquinazolin-2-yl)piperidine-4-carboxamide
• 别名: N-[(3S*,4S*)-4-hydroxy-1,1-dioxidotetrahydro-3-thienyl]-1-(4,6,7-trimethyl-2-quinazolinyl)-4-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 13.015535
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): 0.7452067
• LogD (pH = 7.4): 0.94643795
• Log P: 0.9497384
• 摩尔折射率: 114.1843 cm^3
• 极化性: 45.453865 Å^3
• 极化表面积: 112.49 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: 6
• 质子供体: 2
• Log P: 1.39
• LOG S: -5.06
• 极化表面积: 112.49 Å^2
• 可自由旋转的化学键: 3