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

• ChemBase编号: 738378
• 分子式: C17H25N5O4S
• 平均质量: 395.4765
• 单一同位素质量: 395.16272531
• SMILES: S1(=O)(=O)C[C@@H]2N(C(=O)c3nc(nc4c3CCCC4)N)CCN([C@@H]2C1)CCO
• Canonical SMILES: OCCN1CCN([C@@H]2[C@H]1CS(=O)(=O)C2)C(=O)c1nc(N)nc2c1CCCC2
• InChI: InChI=1S/C17H25N5O4S/c18-17-19-12-4-2-1-3-11(12)15(20-17)16(24)22-6-5-21(7-8-23)13-9-27(25,26)10-14(13)22/h13-14,23H,1-10H2,(H2,18,19,20)/t13-,14+/m1/s1
• InChIKey: ONRVSWFJLNKUPP-KGLIPLIRSA-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-(2-hydroxyethyl)-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-(2-hydroxyethyl)-hexahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• 别名: 2-[(4aR*,7aS*)-4-[(2-amino-5,6,7,8-tetrahydroquinazolin-4-yl)carbonyl]-6,6-dioxidohexahydrothieno[3,4-b]pyrazin-1(2H)-yl]ethanol

理论计算性质

JChem

• Acid pKa: 15.572215
• 质子受体: 8
• 质子供体: 2
• LogD (pH = 5.5): -1.2008618
• LogD (pH = 7.4): -1.1541125
• Log P: -1.153483
• 摩尔折射率: 100.2115 cm^3
• 极化性: 38.727596 Å^3
• 极化表面积: 129.72 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: 7
• 质子供体: 2
• Log P: -0.18
• LOG S: -3.24
• 极化表面积: 129.72 Å^2
• 可自由旋转的化学键: 3