(4aS,7aR)-1-(2-amino-5,6,7,8-tetrahydroquinazoline-4-carbonyl)-4-propyl-octahydro-6λ6-thieno[3,4-b]piperazine-6,6-dione

• ChemBase编号: 572436
• 分子式: C18H27N5O3S
• 平均质量: 393.50368
• 单一同位素质量: 393.18346075
• SMILES: S1(=O)(=O)C[C@@H]2N(C(=O)c3nc(nc4c3CCCC4)N)CCN([C@@H]2C1)CCC
• Canonical SMILES: CCCN1CCN([C@@H]2[C@H]1CS(=O)(=O)C2)C(=O)c1nc(N)nc2c1CCCC2
• InChI: InChI=1S/C18H27N5O3S/c1-2-7-22-8-9-23(15-11-27(25,26)10-14(15)22)17(24)16-12-5-3-4-6-13(12)20-18(19)21-16/h14-15H,2-11H2,1H3,(H2,19,20,21)/t14-,15+/m1/s1
• InChIKey: MXKXIIPJYVBMRL-CABCVRRESA-N

名称和登记号

名称

• IUPAC标准名: (4aS,7aR)-1-(2-amino-5,6,7,8-tetrahydroquinazoline-4-carbonyl)-4-propyl-octahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• IUPAC传统名: (4aS,7aR)-1-(2-amino-5,6,7,8-tetrahydroquinazoline-4-carbonyl)-4-propyl-hexahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• 别名: 4-{[(4aS*,7aR*)-6,6-dioxido-4-propylhexahydrothieno[3,4-b]pyrazin-1(2H)-yl]carbonyl}-5,6,7,8-tetrahydroquinazolin-2-amine

理论计算性质

JChem

• Acid pKa: 16.913836
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 0.21962781
• LogD (pH = 7.4): 0.41283715
• Log P: 0.4159493
• 摩尔折射率: 103.1918 cm^3
• 极化性: 39.89053 Å^3
• 极化表面积: 109.49 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: 1
• Log P: 1.15
• LOG S: -3.05
• 极化表面积: 109.49 Å^2
• 可自由旋转的化学键: 3