(4aS,7aR)-1-(3-methyl-4-oxo-3,4-dihydroquinazoline-7-carbonyl)-4-propyl-octahydro-6λ6-thieno[3,4-b]piperazine-6,6-dione

• ChemBase编号: 783879
• 分子式: C19H24N4O4S
• 平均质量: 404.48326
• 单一同位素质量: 404.15182627
• SMILES: S1(=O)(=O)C[C@@H]2N(C(=O)c3cc4c(c(=O)n(cn4)C)cc3)CCN([C@@H]2C1)CCC
• Canonical SMILES: CCCN1CCN([C@@H]2[C@H]1CS(=O)(=O)C2)C(=O)c1ccc2c(c1)ncn(c2=O)C
• InChI: InChI=1S/C19H24N4O4S/c1-3-6-22-7-8-23(17-11-28(26,27)10-16(17)22)18(24)13-4-5-14-15(9-13)20-12-21(2)19(14)25/h4-5,9,12,16-17H,3,6-8,10-11H2,1-2H3/t16-,17+/m1/s1
• InChIKey: UDBQAOPOUKNXSE-SJORKVTESA-N

名称和登记号

名称

• IUPAC标准名: (4aS,7aR)-1-(3-methyl-4-oxo-3,4-dihydroquinazoline-7-carbonyl)-4-propyl-octahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• IUPAC传统名: (4aS,7aR)-1-(3-methyl-4-oxoquinazoline-7-carbonyl)-4-propyl-hexahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• 别名: 7-{[(4aS*,7aR*)-6,6-dioxido-4-propylhexahydrothieno[3,4-b]pyrazin-1(2H)-yl]carbonyl}-3-methylquinazolin-4(3H)-one

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -0.4591374
• LogD (pH = 7.4): -0.2506721
• Log P: -0.24724884
• 摩尔折射率: 106.9328 cm^3
• 极化性: 40.547646 Å^3
• 极化表面积: 90.36 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: 0
• Log P: -0.76
• LOG S: -2.81
• 极化表面积: 92.58 Å^2
• 可自由旋转的化学键: 3